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Titanium Crystal Structure Data

The document provides detailed information on Titanium, including its chemical formula (Ti1) and crystallographic parameters such as a cubic crystal system and space group F m -3 m. It includes data on density, cell volume, and structure types, as well as references to related literature. Additional details include peak lists, structure information, and comments on the creation and modification dates.

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Nidhi Kushwaha
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30 views3 pages

Titanium Crystal Structure Data

The document provides detailed information on Titanium, including its chemical formula (Ti1) and crystallographic parameters such as a cubic crystal system and space group F m -3 m. It includes data on density, cell volume, and structure types, as well as references to related literature. Additional details include peak lists, structure information, and comments on the creation and modification dates.

Uploaded by

Nidhi Kushwaha
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as RTF, PDF, TXT or read online on Scribd

Name and formula

Reference code: 98-004-1503

Compound name: Titanium


Common name: Titanium

Chemical formula: Ti1

Crystallographic parameters
Crystal system: Cubic
Space group: F m -3 m
Space group number: 225

a (Å): 4.0600
b (Å): 4.0600
c (Å): 4.0600
Alpha (°): 90.0000
Beta (°): 90.0000
Gamma (°): 90.0000

Calculated density (g/cm^3): 4.75


Volume of cell (10^6 pm^3): 66.92
Z: 4.00

RIR: 7.50

Subfiles and quality


Subfiles: User Inorganic
User Metallic
Quality: User From Structure (=)

Comments
Creation Date: 11/30/99
Modification Date: 12/30/99
Original ICSD space group: FM3-M. beta-form stable above 1155 K, b.c.c. in Im3-m,
a=3.3065. alpha-form h.c.p. with a= 2.951, c=4.684,
P63/mmc, D=4.54. Ab initio calculation, existence of this form
not proven. At least one temperature factor missing in the
paper.. No R value given in the paper.
Structure type: Cu. Structure calculated theoretically. Standard deviation
missing in cell constants
The structure has been assigned a PDF number (calculated powder diffraction data): 01-
088-2321
Structure type: Cu
Recording date: 11/30/1999
ANX formula: N
Z: 4
Calculated density: 4.75
Pearson code: cF4
Wyckoff code: a
Publication title: Theory of bonding in transition-metal carbides and nitrides
ICSD collection code: 41503
Structure: Cu
Chemical Name: Titanium
Second Chemical Formula: Ti

References
Structure: Korling, M.;Grimvall, G.;Fernandez Guillermet, F.;Haglund, J.,
Physical Review, Serie 3. B - Condensed Matter (18,1978-), 48,
11685 - 11691, (1993)

Peak list
No. h k l d [A] 2Theta[deg] I [%]
1 1 1 1 2.34404 38.370 100.0
2 0 0 2 2.03000 44.600 46.6
3 0 2 2 1.43543 64.910 25.5
4 1 1 3 1.22414 77.991 27.2
5 2 2 2 1.17202 82.180 7.7

Structure
No. Name Elem. X Y Z Biso sof Wyck.
1 TI1 Ti 0.00000 0.00000 0.00000 0.5000 1.0000 4a

Stick Pattern

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