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Treacy_VW 9/4/01 14:05 Pagina 2

Collection of Simulated
XRD Powder Patterns
for Zeolites

Editors:

M.M.J. Treacy
and
J.B. Higgins

Published on behalf of the Stucture Commision of the International Zeolite Association

Fourth Revised Edition

2001

ELSEVIER
Amsterdam - London - New York - Oxford - Paris - Shannon - Tokyo
 TABLE OF CONTENTS

Preface . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3
Explanatory Notes . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5
Powder Pattern Identification Table . . . . . . . . . . . . . . . . . . . . . . . . . 9
Powder Patterns . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17

Powder Pattern Simulations of Disordered Intergrowths . . . . . .375

Atomic Coordinates . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 383
 PREFACE
The synthesis and characterization of new zeolite materials continues unabated. The IZA Struc-
ture Commission has recognized thirty-five new topologies since the 3rd edition of this Collection
was prepared in 1995. The total number of zeolite structure refinements has surpassed 3000 with
over 1000 new refinements since 1995. Not surprisingly, the most scrutinized framework topology
is that of faujasite, FAU, with about 600 structural studies. Probably no other inorganic host
structure has received such attention. With these numbers it is apparent that this Collection is
not comprehensive. The scope of the Collection has been broadly defined to include materials of
interest to zeolite scientists, following the policies established at recent IZA conferences. We have
attempted to be as inclusive as possible to give the users of this publication the maximum infor-
mation. The structures of the porous solids that we considered comprise corner-sharing tetrahedra,
and are not limited to a specific chemical composition. Materials such as metal phosphates and
silica polymorphs are included.
The present Collection serves as a source of reference patterns for pure zeolite phases. The data
will be helpful in establishing the structural purity of experimental phases and in indexing their
diffraction patterns. The data will also aid in the determination of changes in the lattice parameters
with changing composition, assessing preferred orientation effects, background evaluation, and line
broadening. We have also included diffraction patterns of several common dense silicate phases to
facilitate their detection in mixed phase syntheses.
The numerical data comprises 2θ values for CuKα radiation (λ = 1.5418 Å), d-spacings, relative
intensities, hkl Miller indices and multiplicity, Mhkl . Data representing 133 framework topologies
have been included in this Collection. In most cases, X-ray or neutron refinements of hydrated or
as-synthesized forms are used.
This edition differs significantly from the 1996 3rd edition which included atomic coordinates.
Because of space constraints coordinate data has not been included in this edition, but are available
in electronic form, along with the complete contents of this edition, at:

http://www.iza-structure.org/databases/

This web site also contains an interactive powder pattern calculator that allows the user to
change the input and variables for a powder pattern calculation.
This book was typeset using LATEX with the standard computer modern typeface. The LATEX
file, and associated postscript plots, were generated using a C program written by M. M. J. Treacy.
We wish to acknowledge the assistance and collaboration of the members of the IZA Structure
Commission in proofreading the manuscript and for providing additional information. We are in-
debted to our companies (NEC Research Institute, Inc., and Air Products and Chemicals, Inc.) for
support of this project. We are grateful to Peggy Bisher for keeping the reference data files im-
peccably organized. Finally, we acknowledge the patience and support of our wives Laura and Carol.

Michael M. J. Treacy, Princeton, NJ

John B. Higgins, Bad Dog Ridge, PA
January 2001
 STRUCTURE COMMISSION

MEMBERS

Duncan Akporiaye Richard M. Kirchner

Gilberto Artioli Raul F. Lobo
Christian Baerlocher Lynne B. McCusker
Werner H. Baur Wilfried M. Mortier
Ann M. Chippindale Joseph V. Smith
Hermann Gies Michael M. J. Treacy
Ralf W. Grosse-Kuntsleve Henk van Koningsveld
John B. Higgins Paul A. Wright

Additional IZA publications:

Atlas of Zeolite Framework Types, 5th revised edition (2001),

Ch. Baerlocher, W. M. Meier and D. H. Olson.

Compilation of Extra Framework Sites in Zeolites (1982),

W. J. Mortier. (out of print)

Verified Syntheses of Zeolitic Materials, 2nd revised edition (2001),

H. Robson, editor; and K. P. Lillerud, XRD patterns.

See also: http://www.iza-online.org/

 EXPLANATORY NOTES
The numerical data and the simulated powder patterns presented in this Collection are to
a great extent self-explanatory. In order to facilitate the use of these reference patterns some
pertinent remarks regarding the keywords used in the data section are summarized below. The
input structural data have been deposited on the worldwide web at:

http://www.iza-structure.org/databases/

This Collection, including updates, will be accessible at the above address.

ZEOLITE FRAMEWORK TYPES

The three-letter framework type codes, recognized by the IUPAC Commission on Zeolite Nomen-
clature, have been used to organize the entries in this publication. The powder diffraction data and
simulated patterns for the reference structures are listed alphabetically according to the respective
framework type code. An index of material names, and associated three-letter codes, is included in
the companion volume, the Atlas of Zeolite Framework Types (Baerlocher, Meier and Olson (2001)).

COMPOSITION
Compositions are expressed in terms of the full unit cell content. Two compositions are provided.
The CHEMICAL COMPOSITION is the nominal material composition provided in the original ref-
erence, and is usually obtained from chemical analysis. The REFINED COMPOSITION is derived
from the structure refinement. Because of the complexities of structure refinements, the chemical
and refined compositions do not always concur. When available, refinements of hydrated zeolites
were used to calculate the patterns. For synthetic zeolites, if the zeolite had been synthesized in
the presence of organic material, those refinements of the uncalcined products that contained the
occluded organic molecules were chosen. The sample locality is given in the case of natural zeolites.

CRYSTAL DATA
Crystal data includes lattice parameters and space group information from the International Ta-
bles for Crystallography, 4th revised edition 1995, and incorporates the new e ‘double-glide’ plane.
Consequently, some space group symbols will differ from those listed in the original references. Two
entries in this Collection are affected by this change; EU-1 (EUO) which has space group symbol
Cmme (formerly Cmma), and gottardiite (NES) which has space group symbol Cmce (formerly
Cmca). The type of refinement, along with the final R-values, is listed with the unit cell parameters.

REFERENCE
Reference cites the literature from which the crystal data, atomic coordinates, and temperature
factors were obtained. In many cases there are multiple refinements of the same zeolitic material,
but because of space limitations not all refinements could be included. We would be appreciative if
authors and users would inform us of any errors or omissions. A listing of the references for isotypic
species can be found in the Atlas of Zeolite Framework Types (Baerlocher, Meier and Olson (2001)).
A list of references to structure analyses of zeolites with different cations, up to 1982, is given in
the Compilation of Extra Framework Sites in Zeolites, W. J. Mortier (1982).

POWDER PATTERN IDENTIFICATION TABLE

A table is provided to assist in the identification of powder patterns of unknown materials. The
2θ (◦ ) values of the three most pronounced low-angle reflections are listed. Usually, these reflections
are simply the three strongest peaks. In many instances, a pronounced low-angle reflection will be
included, even if it is not among the most intense. In the 3rd edition (1996) of the Collection this
table was assembled by visual inspection of the computed powder patterns. For this fourth edition
(2001) of the Collection, the table was generated automatically from the computed diffraction
patterns. To achieve good correspondence with the hand-generated table of the 3rd (1996) edition
of the Collection, a peak intensity weighting function W (2θ) was used
 
W (2θ) = 1 + A exp −(2θ)2 /2σ 2 . (1)

The parameters were set to A = 10, and σ = 7◦ . This function is strongly weighted towards the
low angle peaks, particularly those below about 10◦ , which, even if relatively weak, tend to offer a
more characteristic fingerprint of a material compared to the abundance of strong peaks that tend
to cluster around 25◦ in most zeolitic materials.
The data for all the materials presented in this work are sorted by increasing 2θ value in the
table. To identify an unknown material, measure the 2θ values of the three most pronounced peaks
(assigning strong weighting to any pronounced low-angle peaks, particularly those below about 10◦ )
and find those materials with corresponding reflections at those values. This provides a starting
point for a more detailed comparison of the experimental and calculated patterns.

CALCULATED POWDER DIFFRACTION DATA

The powder diffraction data include the 2θ-values for CuKα radiation, d-spacings, relative in-
tensities Irel , Miller indices hkl and multiplicity Mhkl , for the strongest 135 reflections with an
integrated intensity Irel greater than 0.1. The strongest reflection is set to Irel = 100. The scatter-
ing factors used for the framework T- and O-atoms in the structure factor computations were those
selected by the authors of the original work. If none had been specified, we chose atomic (neutral)
scattering factors. No adsorption corrections were applied to the data, and anisotropic temperature
factors were converted to isotropic temperature factors Biso (Å2 ) using equations reported by W.
C. Hamilton, Acta Cryst., 12 609–610 (1959).
Materials with the same framework type code (i.e. framework topology) may have very different
diffraction patterns, so for some framework type codes several different reference materials have
been included. Examples listed under FAU, GIS, MFI and NAT illustrate the extent of the
differences observed in the diffraction patterns of materials with identical framework topologies but
variations in composition and/or symmetry.

SIMULATED POWDER PATTERNS

The powder patterns for CuKα radiation are reproduced from 0◦ to 50◦ 2θ. The patterns,
and associated tables, were calculated using a custom C program written by M. M. J. Treacy.
The intensity scale is kept variable to accommodate extreme situations. The intensity range is
usually plotted between 0 and Imax = 100. If only one or a few peaks are very intense, and the
rest of the pattern consists of low-intensity reflections, Imax is set at a lower value (see ordinate)
to show sufficient detail in the low-intensity region of the pattern. The scale of the ordinate is
always calibrated in percent relative intensity of the maximum peak height. Frequently, the peak
intensities in the plots will not be identical to the integrated intensities listed in the corresponding
tables, because of the possibility of overlapping diffraction peaks. A Lorentzian profile was assumed
for the calculation of the pattern. The full width at half maximum (FWHM) of all peaks was
set to be 0.08◦ 2θ. Many real samples will in general give diffraction patterns with broader lines
due to instrumental broadening, disorder, or small crystallite size. However, synchrotron powder
diffraction data of some zeolite materials exhibit FWHM of less than 0.04◦ 2θ.
Because hydrated forms of natural zeolites or as-synthesized forms were used whenever refined
atomic parameters were available, the plots should be easily comparable to experimental patterns.
In some cases, only structure refinements of dehydrated or calcined forms were available. Significant
differences in the intensities of low-angle peaks may be found when comparing the calculated pattern
to experimental patterns of hydrated or as-synthesized materials.
Finally, a note of caution. The patterns are useful in helping to establish the structural purity
of a zeolite phase, yet they may not always allow one to readily and unambiguously determine the
framework type of the sample. This assignment is often not straightforward and may require more
sophisticated analyses. W. J. Rohrbaugh and E. W. Wu review the factors affecting the diffraction
characteristics of zeolite materials (ACS Symposium Series 411 279–302 (1989)).

POWDER PATTERN SIMULATIONS OF DISORDERED INTERGROWTHS

A number of zeolitic materials crystallize as disordered planar intergrowths of “end-member”
frameworks. Two of the better-studied series are the FAU/EMT intergrowths (such as ZSM-2,
ZSM-3, ZSM-20, ECR-30, CSZ-1 and CSZ-3) and the intergrown zeolite beta and its natural analog
tschernichite. Powder patterns for five of the more commonly observed coherently intergrown series
were calculated using the DIFFaX computer program (M. M. J. Treacy, J. M. Newsam and M. W.
Deem, Proc. R. Soc. Lond. A 433 499–520 (1991)). Random stacking faults are assumed. The
five series are; the beta family; SSZ-33/SSZ-26; FAU/EMT; MFI/MEL; and OFF/ERI. The
stacking fault probability is incremented from 0 to 1 in steps of 0.1. Stacking fault probabilities of
0 and 1 represent the unfaulted end-members.
Additional information on disordered intergrowths can be found in the Catalog of Disordered
Zeolite Structures, which is available electronically at http://www.iza-structure.org/databases/.
CHANGES SINCE THE THIRD REVISED EDITION

• 35 new framework types have been approved since the third revised edition, and are included
in this fourth revised edition. The new framework types are:

ACO AEN AFN ASV AWO CFI CGF

CGS CZP DFT DON ESV FRA GON
IFR ISV ITE MSO MTF MWW OSI
OSO SAO SAS SAT SAV SBE SBS
SBT SFE SFF STF STT TER TSC
• Due to space constraints, the refined structure coordinates are not listed in the printed version
of this Collection. An electronic PDF version of this Collection, complete with coordinates,
can be found at:

http://www.iza-structure.org/databases/

• Errors in the space group settings of Maricopaite (MOR) and chiavennite (-CHI) have been
fixed. These corrections change the diffraction patterns and the listed peak intensities.

• The distance least squares refinement of liottite (LIO), given in the third revised edition, has
been replaced by a single crystal x-ray refinement.

• The entry for Na-exchanged K-F (EDI) has been removed due to inconsistencies in the re-
finement.

• A typographic error in the published coordinates for perlialite (LTL) has been corrected. This
correction has changed the diffraction pattern noticeably.

• An error in the cation occupancies for the mineral faujasite (FAU) has been corrected. This
correction has changed the diffraction pattern noticeably.

• The refinements of MAPO–39 (ATN) and offretite (OFF) have been replaced.

• A refinement for low silica zeolite-X (FAU) has been added.

• A small number of typographic errors in atom coordinates have been corrected.

 POWDER PATTERN
IDENTIFICATION TABLE
 Powder Pattern Identification Table
2θ ◦ Material Code 2θ ◦ Material Code
3.33 Franzinite FRA 7.18 Linde Type A, Hydrated LTA
3.42 Cloverite -CLO 7.20 Linde Type A, Dehydrated LTA
3.56 Paulingite PAU 7.33 CIT-5 CFI
4.14 NaZ-21 LTN 7.40 Terranovaite TER
4.56 Decamethonium DAF-1 DFO 7.41 N2 , Piperidine Dodecasil 1H DOH
4.80 VPI-9 VNI 7.42 SAPO–56 AFX
4.83 Cloverite -CLO 7.42 Gmelinite GME
4.84 Tschörtnerite TSC 7.43 Boggsite BOG
5.04 Paulingite PAU 7.43 Tetrapropylammonium Fluoride AlPO-5 AFI
5.31 AlPO–8 AET 7.47 ZSM-12, Calcined MTW
5.38 VPI-5 VFI 7.49 MCM-61 MSO
5.50 Perlialite LTL 7.55 UTD-1 DON
5.55 Linde Type L LTL 7.61 Tetrapropylammonium SAPO–40 AFR
5.55 Mazzite MAZ 7.63 ZSM-12, Calcined MTW
5.59 Tschörtnerite TSC 7.66 Offretite OFF
5.63 UCSB–8Co SBE 7.66 CIT-1 CON
5.64 Chiavennite -CHI 7.67 STA-1, Magnesium Aluminophosphate SAO
5.72 UCSB–6GaCo SBS 7.68 1-aminoadamantane Deca-Dodecasil 3R DDR
5.76 MCM-35 MTF 7.69 Erionite ERI
5.87 EMC-2, Calcined EMT 7.71 Bellbergite EAB
5.87 EMC-2, Partially Dehydrated EMT 7.71 Piperidine AlPO–17 ERI
5.92 Cloverite -CLO 7.72 ITQ–7, Siliceous, Calcined ISV
5.96 Li-LSX FAU 7.72 Di-n-propylamine MAPSO–46 AFS
6.02 UCSB–10GaZn SBT 7.72 SSZ-44, Calcined SFF
6.04 UTD-1 DON 7.73 ERS-7 Framework ESV
6.10 Na-X, Dehydrated FAU 7.74 Beta, Polymorph A SiO2 Framework *BEA
6.12 Na-X, Hydrated FAU 7.75 ZSM-18, SiO2 Framework MEI
6.19 Faujasite FAU 7.78 Ferrierite FER
6.23 EMC-2, Partially Dehydrated EMT 7.80 Gottardiite NES
6.24 EMC-2, Calcined EMT 7.82 ZSM-57, SiO2 Framework MFS
6.31 Na-Y, Siliceous FAU 7.84 Boggsite BOG
6.32 UCSB–10GaZn SBT 7.84 CIT-1 CON
6.33 Ultrastable Y, Dehydrated Dealuminated FAU 7.88 MAPO–36, Calcined ATS
6.39 Maricopaite MOR 7.89 Dodecasil 3C MTN
6.41 UCSB–8Co SBE 7.90 NU-87 NES
6.48 1-aminoadamantane Deca-Dodecasil 3R DDR 7.91 Decamethonium DAF-1 DFO
6.50 UCSB–6GaCo SBS 7.92 EU-1, Calcined, Rehydrated EUO
6.51 Mordenite MOR 7.93 ZSM-11, Calcined MEL
6.57 AlPO–8 AET 7.94 NaZ-21 LTN
6.57 Di-n-propylamine MAPSO–46 AFS 7.94 ZSM-5, Calcined MFI
6.58 UCSB–6GaCo SBS 7.94 Ammonium Fluoride ZSM-23 MTT
6.58 SSZ–48, Calcined SFE 7.95 Tetrapropylammonium ZSM-5 MFI
6.65 EMC-2, Calcined EMT 7.95 2-aminopentane Nonasil NON
6.65 EMC-2, Partially Dehydrated EMT 7.99 SSZ-35, Calcined STF
6.69 (Cs,K) ZK5, Dehydrated KFI 8.01 ZSM-5, Calcined MFI
6.77 NaZ-21 LTN 8.01 Di-n-propylamine CoAPO–50 AFY
6.78 VPI-8 VET 8.01 ITQ-1, Calcined (Siliceous MCM-22) MWW
6.82 UiO-6, Calcined OSI 8.02 AlPO–52, Calcined, Rehydrated AFT
6.82 Roggianite -RON 8.06 Tetrapropylammonium SAPO–40 AFR
6.85 AlPO–41, Calcined AFO 8.06 SSZ-44, Calcined SFF
6.88 ITQ–7, Siliceous, Calcined ISV 8.07 SSZ–48, Calcined SFE
6.93 CIT-5 CFI 8.09 SSZ-35, Calcined STF
6.96 GUS-1 GON 8.09 Di-isopropylamine MnAPO–11 AEL
6.98 Beta, Polymorph A SiO2 Framework *BEA 8.10 AlPO–11, Calcined AEL
7.01 ITQ–7, Siliceous, Calcined ISV 8.11 ERS-7 Framework ESV
7.04 UCSB–10GaZn SBT 8.11 SSZ-23 STT
7.05 NU-87 NES 8.11 Beryllophosphate-H BPH
7.09 ITQ-1, Calcined (Siliceous MCM-22) MWW 8.15 Decamethonium DAF-1 DFO
7.10 Beryllophosphate-H BPH 8.15 ITQ-4, Calcined IFR
7.18 ITQ-1, Calcined (Siliceous MCM-22) MWW 8.15 Diethylamine Theta-1 (Silica ZSM-22) TON
 Powder Pattern Identification Table continued
2θ ◦ Material Code 2θ ◦ Material Code
8.17 STA-1, Magnesium Aluminophosphate SAO 9.54 AlPO–52, Calcined, Rehydrated AFT
8.20 Cobalt Gallium Phosphate-6 CGS 9.54 Perlialite LTL
8.20 MAPO–36, Calcined ATS 9.55 ZSM-18, SiO2 Framework MEI
8.21 Partheite -PAR 9.57 AlPO–11, Calcined AEL
8.22 Ammonium Fluoride ZSM-23 MTT 9.59 VPI-8 VET
8.32 Gottardiite NES 9.61 2-aminopentane Nonasil NON
8.32 Rho, Hydrated RHO 9.62 Mazzite MAZ
8.37 NU-87 NES 9.64 (Na, Tetramethylammonium)-E EAB
8.49 Di-n-propylamine SAPO–31 ATO 9.65 UiO-6, Calcined OSI
8.56 Levyne LEV 9.65 Roggianite -RON
8.58 ITQ–3, Calcined ITE 9.68 Erionite ERI
8.62 Terranovaite TER 9.68 Beta, Polymorph A SiO2 Framework *BEA
8.64 SAPO–56 AFX 9.69 Tschörtnerite TSC
8.64 RUB-13 RTH 9.69 ITQ-4, Calcined IFR
8.68 1-aminoadamantane NU-3 LEV 9.70 Stilbite STI
8.71 SSZ-44, Calcined SFF 9.71 Stellerite STI
8.72 RUB-17 RSN 9.72 Barrerite STI
8.73 STA-6 SAS 9.72 AlPO–41, Calcined AFO
8.75 EU-1, Calcined, Rehydrated EUO 9.73 SSZ-35, Calcined STF
8.81 Terranovaite TER 9.74 Li-LSX FAU
8.81 ZSM-11, Calcined MEL 9.75 MCM-35 MTF
8.82 GUS-1 GON 9.75 Chiral Sodium Zincophosphate, P 61 22 CZP
8.84 Tetrapropylammonium ZSM-5 MFI 9.77 Mordenite MOR
8.87 VPI-7 VSV 9.77 Piperidine AlPO–17 ERI
8.88 Tetrapropylammonium ZSM-5 MFI 9.81 Chiral Sodium Zincophosphate, P 65 22 CZP
8.90 ZSM-5, Calcined MFI 9.81 Di-n-propylamine CoAPO–50 AFY
8.91 ZSM-12, Calcined MTW 9.82 ERS-7 Framework ESV
8.93 Rho, Deuterated Berylloarsenate RHO 9.85 Heulandite HEU
8.94 Lovdarite LOV 9.88 Clinoptilolite HEU
8.95 Ammonium Fluoride ZSM-23 MTT 9.90 Stellerite STI
8.98 Maricopaite MOR 9.91 Barrerite STI
9.01 ITQ–3, Calcined ITE 9.95 Dachiardite DAC
9.01 1-aminoadamantane Sigma-2 SGT 9.96 Stilbite STI
9.05 RUB-13 RTH 9.97 Epistilbite EPI
9.07 Pahasapaite RHO 9.97 Na-X, Dehydrated FAU
9.08 AlPO–14, Calcined AFN 9.99 AlPO–8 AET
9.10 CIT-1 CON 10.00 Cobalt Gallium Phosphate-5 CGF
9.14 AlPO–C, Hydrated APC 10.00 Na-X, Hydrated FAU
9.16 RUB-3 RTE 10.06 RUB-10, SiO2 Framework RUT
9.18 Quinuclidine AlPO–22 AWW 10.06 ITQ–3, Calcined ITE
9.23 Ferrierite FER 10.07 ASU-7 ASV
9.23 Cobalt Gallophosphate LAU 10.08 Tetramethylammonium ZAPO-M1 ZON
9.24 Laumontite LAU 10.10 AlPO–21 AWO
9.28 UCSB–8Co SBE 10.12 OSB-1 OSO
9.30 Tetramethylammonium OH AlPO–12 ATT 10.14 AlPO-EN3 AEN
9.36 Magnesium STA-7 SAV 10.16 VPI-9 VNI
9.36 AlPO–25 ATV 10.16 Diethylamine Theta-1 (Silica ZSM-22) TON
9.38 Leonhardite LAU 10.17 Linde Type A, Hydrated LTA
9.40 Chabazite CHA 10.18 RUB-13 RTH
9.42 ZSM-57, SiO2 Framework MFS 10.19 Linde Type A, Dehydrated LTA
9.42 Magnesium STA-7 SAV 10.27 MCM-61 MSO
9.43 SSZ–48, Calcined SFE 10.31 Na-Y, Siliceous FAU
9.45 Ferrierite, Siliceous FER 10.34 Ultrastable Y, Dehydrated Dealuminated FAU
9.45 Di-isopropylamine MnAPO–11 AEL 10.47 AlPO – H2 AHT
9.47 MAPO–39 ATN 10.48 Magnesium STA-7 SAV
9.47 (Cs,K) ZK5, Dehydrated KFI 10.50 STA-6 SAS
9.48 Methylbutylamine SAPO–47 CHA 10.58 SSZ-23 STT
9.49 AlPO–18, Calcined AEI 10.61 AlPO–18, Calcined AEI
9.49 Bellbergite EAB 10.70 Paulingite PAU
9.50 SSZ-23 STT 10.75 Nepheline Hydrate JBW
 Powder Pattern Identification Table continued
2θ ◦ Material Code 2θ ◦ Material Code
10.77 RUB-10, SiO2 Framework RUT 12.65 Tetramethylammonium OH AlPO–12 ATT
10.77 VPI-5 VFI 12.71 Laumontite LAU
10.85 Levyne LEV 12.73 MCM-61 MSO
10.90 Harmotome PHI 12.76 Franzinite FRA
10.90 Partheite -PAR 12.78 ZSM-57, SiO2 Framework MFS
11.07 Heulandite HEU 12.78 Dachiardite DAC
11.08 1-aminoadamantane NU-3 LEV 12.80 Maricopaite MOR
11.11 Mazzite MAZ 12.83 Ferrierite, Siliceous FER
11.17 ZSM-18, SiO2 Framework MEI 12.84 Epistilbite EPI
11.19 Clinoptilolite HEU 12.88 RUB-17 RSN
11.29 Bikitaite BIK 12.89 Methylbutylamine SAPO–47 CHA
11.30 Chiavennite -CHI 12.90 AlPO–C, Hydrated APC
11.33 Cobalt Gallium Phosphate-5 CGF 12.91 Dodecasil 3C MTN
11.38 Chiral Sodium Zincophosphate, P 61 22 CZP 12.91 AlPO–D APD
11.41 Chiral Sodium Zincophosphate, P 65 22 CZP 12.91 AlPO–18, Calcined AEI
11.42 Li-LSX FAU 12.99 AlPO-EN3 AEN
11.43 Barium Chloroaluminosilicate MER 13.00 Leonhardite LAU
11.45 Quinuclidine AlPO–16 AST 13.07 Brewsterite BRE
11.49 Cobalt Gallium Phosphate-6 CGS 13.15 AlPO–14, Calcined AFN
11.52 Gmelinite GME 13.16 Lovdarite LOV
11.53 Levyne LEV 13.17 Di-n-propylamine MAPSO–46 AFS
11.54 Losod LOS 13.33 (Na, Tetramethylammonium)-E EAB
11.57 AlPO–14, Calcined AFN 13.34 Erionite ERI
11.57 SAPO–56 AFX 13.37 Scolecite NAT
11.64 AlPO–52, Calcined, Rehydrated AFT 13.38 Piperidine AlPO–17 ERI
11.65 Offretite OFF 13.39 Thomsonite THO
11.67 Quinuclidinium fluoride octadecasil AST 13.41 Montesommaite MON
11.69 Na-X, Dehydrated FAU 13.41 MAPO–39 ATN
11.73 Na-X, Hydrated FAU 13.41 Gonnardite NAT
11.77 Linde Type L LTL 13.44 Mesolite NAT
11.79 Nepheline Hydrate JBW 13.45 Mordenite MOR
11.86 Faujasite FAU 13.50 Bellbergite EAB
11.86 Wenkite -WEN 13.56 Natrolite NAT
11.95 Magnesium Phosphate UiO-20 DFT 13.60 Edingtonite EDI
12.10 Na-Y, Siliceous FAU 13.64 AlPO–C, Hydrated APC
12.13 Amicite GIS 13.72 ITQ-4, Calcined IFR
12.14 Ultrastable Y, Dehydrated Dealuminated FAU 13.72 Losod LOS
12.15 Gismondine GIS 13.73 AlPO–41, Calcined AFO
12.22 AlPO–21 AWO 13.76 Tetramethylammonium ZAPO-M1 ZON
12.22 ACP-1 ACO 13.80 Li-ABW ABW
12.32 Cobalt Gallium Phosphate-6 CGS 13.88 RUB-17 RSN
12.35 Gobbinsite GIS 13.89 STA-1, Magnesium Aluminophosphate SAO
12.36 Phillipsite PHI 13.89 VPI-7 VSV
12.38 Garronite GIS 13.90 Harmotome PHI
12.38 Di-n-propylamine MAPO–43 GIS 14.00 AlPO–C, Dehydrated APC
12.40 Harmotome PHI 14.02 Cancrinite CAN
12.41 Goosecreekite GOO 14.02 Brewsterite BRE
12.42 Tetrapropylammonium SAPO–40 AFR 14.14 RUB-3 RTE
12.44 Merlinoite MER 14.16 Sodalite Octahydrate SOD
12.44 Tetramethylammonium ZAPO-M1 ZON 14.31 Tugtupite SOD
12.46 Na-P1 GIS 14.41 RUB-10, SiO2 Framework RUT
12.46 Linde Type A, Hydrated LTA 14.50 Roggianite -RON
12.48 Phillipsite PHI 14.56 Partheite -PAR
12.49 Linde Type A, Dehydrated LTA 14.71 Linde Type L LTL
12.54 Merlinoite MER 14.74 Melanophlogite MEP
12.55 AlPO–C, Dehydrated APC 14.80 AlPO–21 AWO
12.57 Gobbinsite GIS 14.96 Gonnardite NAT
12.58 Ferrierite, Siliceous FER 14.96 AlPO–25 ATV
12.59 Goosecreekite GOO 14.97 Weinebeneite WEI
12.60 ACP-1 ACO 15.00 (Cs,K) ZK5, Dehydrated KFI
 Powder Pattern Identification Table continued
2θ ◦ Material Code 2θ ◦ Material Code
15.04 Natrolite NAT 20.86 Alpha Quartz –
15.10 Scolecite NAT 20.96 UTD-1 DON
15.10 N2 , Piperidine Dodecasil 1H DOH 20.97 Tetrapropylammonium Fluoride AlPO-5 AFI
15.11 Mesolite NAT 21.03 Amicite GIS
15.14 Dodecasil 3C MTN 21.04 Di-isopropylamine MnAPO–11 AEL
15.20 Chiavennite -CHI 21.10 Barium Chloroaluminosilicate MER
15.23 Ferrierite FER 21.13 AlPO–25 ATV
15.26 Chiral Sodium Zincophosphate, P 65 22 CZP 21.18 Cobalt Gallophosphate LAU
15.27 Chiral Sodium Zincophosphate, P 61 22 CZP 21.22 Bikitaite BIK
15.30 Yugawaralite YUG 21.23 AlPO–11, Calcined AEL
15.42 OSB-1 OSO 21.52 Di-n-propylamine MAPO–43 GIS
15.45 Weinebeneite WEI 21.52 STA-2 SAT
15.61 Faujasite FAU 21.57 Gobbinsite GIS
15.81 Analcime ANA 21.60 Cs-Aluminosilicate CAS
16.16 Melanophlogite MEP 21.67 Na-P1 GIS
16.24 STA-6 SAS 21.68 Tridymite –
16.34 STA-2 SAT 21.87 AlPO – H2 AHT
16.42 STA-2 SAT 21.89 Stilbite STI
16.57 Merlinoite MER 21.90 Stellerite STI
16.84 N2 , Piperidine Dodecasil 1H DOH 21.92 Barrerite STI
17.13 1-aminoadamantane Deca-Dodecasil 3R DDR 22.00 Alpha Cristobalite –
17.35 Amicite GIS 22.03 1-aminoadamantane NU-3 LEV
17.65 Gmelinite GME 22.03 Quinuclidine AlPO–16 AST
17.82 Lovdarite LOV 22.13 Quinuclidinium fluoride octadecasil AST
17.87 RUB-3 RTE 22.22 Heulandite HEU
17.87 Garronite GIS 22.38 Tetrapropylammonium Fluoride AlPO-5 AFI
17.90 AlPO–C, Dehydrated APC 22.49 Clinoptilolite HEU
18.04 Gismondine GIS 22.52 Perlialite LTL
18.35 Liottite LIO 22.58 Di-n-propylamine SAPO–31 ATO
18.40 Afghanite AFG 22.59 MAPO–39 ATN
18.54 Quinuclidine AlPO–22 AWW 22.60 VPI-5 VFI
18.61 Losod LOS 22.62 Quinuclidinium fluoride octadecasil AST
18.67 Rho, Hydrated RHO 22.65 ASU-7 ASV
18.75 Quinuclidine AlPO–16 AST 22.96 Epistilbite EPI
18.89 Edingtonite EDI 23.05 Boggsite BOG
19.06 MAPO–36, Calcined ATS 23.11 Cobalt Gallium Phosphate-5 CGF
19.15 Cancrinite CAN 23.13 ZSM-11, Calcined MEL
19.16 Yugawaralite YUG 23.24 Magnesium Phosphate UiO-20 DFT
19.21 Thomsonite THO 23.48 ASU-7 ASV
19.56 1-aminoadamantane Sigma-2 SGT 23.53 Offretite OFF
19.76 1-aminoadamantane Sigma-2 SGT 23.57 (Na, Tetramethylammonium)-E EAB
19.82 Goosecreekite GOO 23.78 Rho, Deuterated Berylloarsenate RHO
20.01 Moganite – 23.86 Keatite –
20.08 CIT-5 CFI 23.86 Franzinite FRA
20.09 VPI-8 VET 23.95 Liottite LIO
20.18 Di-n-propylamine SAPO–31 ATO 23.96 AlPO-EN3 AEN
20.34 Gottardiite NES 24.08 Afghanite AFG
20.36 Diethylamine Theta-1 (Silica ZSM-22) TON 24.16 Pahasapaite RHO
20.45 Chabazite CHA 24.18 Di-n-propylamine CoAPO–50 AFY
20.52 Tridymite – 24.65 Sodalite Octahydrate SOD
20.53 EU-1, Calcined, Rehydrated EUO 24.68 Cs-Aluminosilicate CAS
20.58 Tridymite – 24.71 Bicchulite SOD
20.61 Quinuclidine AlPO–22 AWW 24.79 Edingtonite EDI
20.62 2-aminopentane Nonasil NON 24.79 Melanophlogite MEP
20.62 AlPO–D APD 24.80 Tugtupite SOD
20.62 Methylbutylamine SAPO–47 CHA 24.83 Cs-Aluminosilicate CAS
20.64 UiO-6, Calcined OSI 25.14 Tugtupite SOD
20.66 GUS-1 GON 25.14 Rho, Hydrated RHO
20.71 AlPO–D APD 25.18 Laumontite LAU
20.82 Gismondine GIS 25.19 Cobalt Gallophosphate LAU
 Powder Pattern Identification Table continued
2θ ◦ Material Code 2θ ◦ Material Code
25.37 Leonhardite LAU 28.15 Li-ABW ABW
25.42 Thomsonite THO 28.33 Garronite GIS
25.59 MCM-35 MTF 28.37 Wenkite -WEN
25.73 Dachiardite DAC 28.42 Montesommaite MON
25.76 Bikitaite BIK 29.03 AlPO – H2 AHT
25.77 Wenkite -WEN 29.10 VPI-9 VNI
25.96 Analcime ANA 29.29 Yugawaralite YUG
26.03 Keatite – 29.36 OSB-1 OSO
26.07 Magnesium Phosphate UiO-20 DFT 29.50 Li-ABW ABW
26.10 Nepheline Hydrate JBW 30.19 Tiptopite CAN
26.29 Moganite – 30.40 Chabazite CHA
26.49 Tiptopite CAN 30.50 Brewsterite BRE
26.65 Alpha Quartz – 30.54 Analcime ANA
26.73 Moganite – 30.96 Scolecite NAT
26.73 Keatite – 30.98 Mesolite NAT
26.91 Liottite LIO 31.01 Gonnardite NAT
27.01 Montesommaite MON 31.22 Natrolite NAT
27.02 Afghanite AFG 31.44 Alpha Cristobalite –
27.02 Rho, Deuterated Berylloarsenate RHO 31.99 Sodalite Octahydrate SOD
27.43 VPI-7 VSV 32.07 Bicchulite SOD
27.46 Pahasapaite RHO 32.08 Beryllophosphate-H BPH
27.54 Tetramethylammonium OH AlPO–12 ATT 32.32 Barium Chloroaluminosilicate MER
27.66 Di-n-propylamine MAPO–43 GIS 35.58 Tiptopite CAN
27.72 ACP-1 ACO 35.73 Weinebeneite WEI
27.74 Cancrinite CAN 36.15 Alpha Cristobalite –
27.89 Phillipsite PHI 39.49 Alpha Quartz –
28.10 Na-P1 GIS 43.51 Bicchulite SOD
POWDER PATTERNS
ABW Li-ABW

CHEMICAL COMPOSITION: |Li4 (H2 O)4 | [Si4 Al4 O16 ]

REFINED COMPOSITION: |Li4 (H2 O)4 | [Si4 Al4 O16 ]

CRYSTAL DATA: P na21 (No. 33)

a = 10.313 Å b = 8.194 Å c = 4.993 Å
α = 90◦ β = 90◦ γ = 90◦
X-ray single crystal refinement, Rw = 0.081

REFERENCE: E. Krogh Andersen and G. Ploug-Sørensen,

Z. Kristallogr. 176 67–73 (1986).

h k l 2θ d M Irel h k l 2θ d M Irel h k l 2θ d M Irel

1 1 0 13.80 6.416 4 88.5 0 0 2 35.97 2.497 2 34.7 3 3 0 42.26 2.139 4 0.5
2 0 0 17.20 5.156 2 20.6 4 1 0 36.53 2.459 4 3.3 1 2 2 43.34 2.088 8 0.7
2 1 0 20.35 4.364 4 17.5 2 3 0 37.25 2.414 4 0.1 0 4 0 44.21 2.049 2 6.6
0 1 1 20.83 4.264 4 59.3 0 3 1 37.53 2.396 4 9.0 1 4 0 45.12 2.009 4 0.4
0 2 0 21.69 4.097 2 4.3 1 3 1 38.57 2.334 8 5.5 5 1 0 45.34 2.000 4 1.9
2 1 1 27.14 3.286 8 5.9 3 2 1 38.65 2.329 8 11.3 4 2 1 45.36 2.000 8 0.4
2 2 0 27.81 3.208 4 0.1 1 1 2 38.70 2.327 8 6.0 2 2 2 46.07 1.970 8 0.2
3 1 0 28.15 3.170 4 94.6 4 0 1 39.33 2.291 4 0.3 3 3 1 46.18 1.966 8 2.2
1 2 1 29.50 3.028 8 100.0 2 0 2 40.13 2.247 4 5.0 3 1 2 46.29 1.961 8 9.3
2 2 1 33.19 2.699 8 2.7 4 1 1 40.90 2.206 8 3.7 2 4 0 47.77 1.904 4 0.7
3 1 1 33.48 2.676 8 0.5 4 2 0 41.38 2.182 4 2.5 4 3 0 48.56 1.875 4 1.2
1 3 0 33.95 2.640 4 4.1 2 3 1 41.56 2.173 8 7.9 1 4 1 48.86 1.864 8 0.9
3 2 0 34.04 2.633 4 1.1 2 1 2 41.68 2.167 8 1.3 5 2 0 49.47 1.842 4 1.3
100

90

80

70

60

50
Li-ABW

40

30

20

10

0 10 20 30 40 50
ABW

2 theta (°)
ACO ACP-1

CHEMICAL COMPOSITION: |(NH2 (CH2 )2 NH2 )4 (H2 O)2 | [Al0.88 Co7.12 P8 O32 ]
NH2 (CH2 )2 NH2 = ethylenediamine

REFINED COMPOSITION: |C8 N8 O2 | [Co8 P8 O32 ]

CRYSTAL DATA: I42m (No. 121)

a = 10.240 Å b = 10.240 Å c = 9.652 Å
α = 90.0◦ β = 90.0◦ γ = 90.0◦
X-ray single crystal refinement, Rp = 0.0775

REFERENCE: P. Feng, X. Bu and G. D. Stucky,

Nature 388 735–741 (1997).

h k l 2θ d M Irel h k l 2θ d M Irel h k l 2θ d M Irel

1 1 0 12.22 7.241 4 43.6 1 0 3 29.09 3.069 8 26.4 4 0 2 39.86 2.262 8 0.3
1 0 1 12.60 7.024 8 100.0 2 2 2 30.88 2.896 8 10.6 3 3 2 41.85 2.159 8 2.0
2 0 0 17.32 5.120 4 15.6 3 2 1 32.87 2.725 16 8.4 3 2 3 42.45 2.129 16 2.9
0 0 2 18.38 4.826 2 7.4 3 1 2 33.32 2.689 16 8.7 4 2 2 43.76 2.069 16 0.4
2 1 1 21.48 4.137 16 0.2 2 1 3 34.06 2.633 16 14.7 2 2 4 45.16 2.008 8 0.5
1 1 2 22.14 4.016 8 16.5 4 0 0 35.05 2.560 4 1.0 4 3 1 45.26 2.003 16 2.8
2 2 0 24.59 3.620 4 1.1 3 3 0 37.25 2.414 4 7.1 4 1 3 46.17 1.966 16 4.8
2 0 2 25.36 3.512 8 6.6 4 1 1 37.39 2.405 16 4.5 3 1 4 46.96 1.935 16 3.5
3 1 0 27.54 3.238 8 36.4 3 0 3 38.45 2.341 8 5.2 5 2 1 48.81 1.866 16 1.1
3 0 1 27.72 3.218 8 46.5 1 1 4 39.36 2.289 8 1.0 5 1 2 49.14 1.854 16 2.3
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