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27 201 Structure of Materials Lab 3, Basic Crystallographic Computations 1.1 Purpose

This document describes a lab experiment using CrystalMaker software to explore crystallography. The student used the software to build a model of the calcium titanate (CaTiO3) crystal structure and extract structural information like bond lengths and angles. They also used the software to view specific crystal planes and investigate closed packing arrangements in cubic and hexagonal structures.

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263 views

27 201 Structure of Materials Lab 3, Basic Crystallographic Computations 1.1 Purpose

This document describes a lab experiment using CrystalMaker software to explore crystallography. The student used the software to build a model of the calcium titanate (CaTiO3) crystal structure and extract structural information like bond lengths and angles. They also used the software to view specific crystal planes and investigate closed packing arrangements in cubic and hexagonal structures.

Uploaded by

PassionFruitBowl
Copyright
© © All Rights Reserved
Available Formats
Download as PDF, TXT or read online on Scribd
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Oct 3, 2013
Lab#

27201 Structure of Materials
Lab 3, Basic Crystallographic Computations

1.1 Purpose
In this laboratory CrystalMaker software will be used to explore some basics of
crystallography. Crystal structures of CaTiO3 is constructed from its crystallographic
information, point group and atomic basis. The built in features of CrystalMaker are
then used to extract useful structural information including, bond lengths and
angles, view specific lattice planes, and to explore closedpacked systems.

1.2 Model Building, Planes and Directions
Mineral Perovskite is built from the following basic crystallographic information.


Name: Caclium Titanate
Structure:

Bravais Lattice: Basic Cubic
Chemical Composition: CaTiO3
Lattice Parameter: a=.3795nm

Atomic Basis:
Space group: Pm3m


Ca @ (0,0,0)


Ti @ (.5, .5, .5)




O @ (.5, .5, 0)
The lab manual is followed to build the mineral perovskite structure. Three
renderings of the structure are shown in figure 1. The OO bond distance of adjecent
cell faces was found to be 2.683A. The bond angles between the CaTiO are found to
be 54.736deg.

(a)

(b)

(c)

Figure 1: Perovskite Structure


The perovskite structure of CaTiO3 is shown in a (a) ball and stick, (b) Space Filling,
and (c) polyhedral representations each highlighting different features of the
structure.

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Oct 3, 2013
Lab#
1.2.2 Planes, Direction, and Symmetry
The CrystalMaker Transform, and Selection tools were used to isolate a view of
the crystals (010) plane, as shown in Figure 2. Mirror, translational, and 2 and 4
fold rotational symmetries are identified in this plane.

Figure 2: CaTiO3 (010) Plane


The mirror, translational, and 2 and 4 fold rotational symmetries present in the
(010) plane of the mineral Perovskite structure are shown.


1.2.3 Comparison with Hand Calculations

Metric Tensor Calculation of bond distance:

Hand calculations can go here

Set up the tensor


Show work!

Metric Tensor Calculation of bond angle:



Hand calculations can go here

Set up the tensor


Show work!

Circle your answer


Comment on the answer. Does is compare?

Circle your answer


Comment on the answer. Does is compare?

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Oct 3, 2013
Lab#

1.3 ClosedPacking
To investigate closed packed crystal structures cubicclosedpacked and hexagonal
closedpacked structures were imported into crystal maker. The structures were
viewed normal to their closed packing direction and equivalent planes, A, B, and C,
were colored white, black, and grey respectively. In this way it was shown, in Figure
3, that ABC stacking is present in the cubic closed packed system while AB stacking
is present in the hexagonal closed packed system.

Figure 3: ClosedPacking
Cubicclosedpacking (a) is formed when planes are stacked in an ABC stacking
sequence, while hexagonalclosedpacking (b) is formed when an AB stacking
sequence is followed.

1.4 Summary and Conclusions


CrystalMaker software was used to construct the mineral perovskite strucuture and
to extract useful crystallographic information from it. Different 3D renderings of this
structure were made and used to study the symmetry of the (010) crystallographic
plane. The software was used to obtain bond angles and distances, and were found
to agree with analytical calculations. Lastly, different ABC and AB stacking
sequences were explored in cubic and hexagonal closed packed systems.

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