Cubic crystal system

In crystallography, the cubic (or isometric) crystal system is a crystal system where the
unit cell is in the shape of a cube. This is one of the most common and simplest shapes found
in crystals and minerals.

There are three main varieties of these crystals:

Primitive cubic (abbreviated cP[1] and alternatively called simple cubic)

Body-centered cubic (abbreviated cI[1] or bcc)
A rock containing three crystals
Face-centered cubic (abbreviated cF[1] or fcc, and alternatively called cubic close-
packed or ccp) of pyrite (FeS2). The crystal
structure of pyrite is primitive
Each is subdivided into other variants listed below. Note that although the unit cell in these
cubic, and this is reflected in the
crystals is conventionally taken to be a cube, the primitive unit cell often is not. cubic symmetry of its natural
crystal facets.

Contents
Bravais lattices
Crystal classes
Voids in the unit cell
Multi-element compounds
Caesium chloride structure
Rock-salt structure
Zincblende structure
Weaire–Phelan structure
See also
A network model of a primitive
References cubic system
Further reading
External links

Bravais lattices
The three Bravais lattices in the cubic crystal system are:

Primitive Body-centered Face-centered

Bravais lattice
cubic cubic cubic
The primitive and cubic close-
Pearson symbol cP cI cF packed (also known as face-
centered cubic) unit cells

Unit cell

The primitive cubic system (cP) consists of one lattice point on each corner of the cube. Each atom at a lattice point is then shared
equally between eight adjacent cubes, and the unit cell therefore contains in total one atom (1⁄8 × 8).
The body-centered cubic system (cI) has one lattice point in the center of the unit cell in addition to the eight corner points. It has
a net total of 2 lattice points per unit cell (1⁄8 × 8 + 1).
The face-centered cubic system (cF) has lattice points on the faces of the cube, that each gives exactly one half contribution, in
addition to the corner lattice points, giving a total of 4 lattice points per unit cell (1⁄8 × 8 from the corners plus 1⁄2 × 6 from the faces).
Each sphere in a cF lattice has coordination number 12. Coordination number is the number of nearest neighbours of a central atom
in the structure.
The face-centered cubic system is closely related to the hexagonal close packed (hcp) system, where two systems differ only in the
relative placements of their hexagonal layers. The [111] plane of a face-centered cubic system is a hexagonal grid.

Attempting to create a C-centered cubic crystal system (i.e., putting an extra lattice point in the center of each horizontal face) would
result in a simple tetragonal Bravais lattice.

Crystal classes
The isometric crystal system class names, point groups (in Schönflies notation, Hermann–Mauguin notation, orbifold, and Coxeter
notation), type, examples, International Tables for Crystallography space group number,[2] and space groups are listed in the table
below. There are a total 36 cubic space groups.

Point group Space groups

# Type Example Face- Body-
Name[3] Schön. Intl Orb. Cox. Primitive
centered centered
195–
Ullmannite, P23 F23 I23
197
Tetartoidal T 23 332 [3,3]+ enantiomorphic Sodium
198– chlorate P213 I213
199

200– Pm3, Fm3,

I3
204 2/m3 Pn3 Fd3
Diploidal Th
(m3)
3*2 [3+,4] centrosymmetric Pyrite
205–
Pa3 Ia3
206

207– P432, F432,

I432
211 P4232 F4132
Gyroidal O 432 432 [3,4]+ enantiomorphic Petzite
212– P4332,
I4132
214 P4132

215–
P43m F43m I43m
217
Hextetrahedral Td 43m *332 [3,3] Sphalerite
218–
P43n F43c I43d
220

Pm3m, Fm3m,
221– 4/m32/m Galena, Pn3n, Fm3c, Im3m,
Hexoctahedral Oh *432 [3,4] centrosymmetric
230 (m3m) Halite Pm3n, Fd3m, Ia3d
Pn3m Fd3c

Other terms for hexoctahedral are: normal class, holohedral, ditesseral central class, galena type.

Voids in the unit cell

A simple cubic unit cell has a single cubic void in the center.

A body-centered cubic unit cell has six octahedral voids located at the center of each face of the unit cell, and twelve further ones
located at the midpoint of each edge of the same cell, for a total of six net octahedral voids. Additionally, there are 24 tetrahedral
voids located in a square spacing around each octahedral void, for a total of twelve net tetrahedral voids. These tetrahedral voids are
not local maxima and are not technically voids, but they do occasionally appear in multi-atom unit cells.

A face-centered cubic unit cell has eight tetrahedral voids located midway between each corner and the center of the unit cell, for a
total of eight net tetrahedral voids. Additionally, there are twelve octahedral voids located at the midpoints of the edges of the unit
cell as well as one octahedral hole in the very center of the cell, for a total of four net octahedral voids.

One important characteristic of a crystalline structure is its atomic packing factor. This is calculated by assuming that all the atoms
are identical spheres, with a radius large enough that each sphere abuts on the next. The atomic packing factor is the proportion of
space filled by these spheres.

Assuming one atom per lattice point, in a primitive cubic lattice with cube side length a, the sphere radius would be a⁄2 and the atomic
packing factor turns out to be about 0.524 (which is quite low). Similarly, in a bcc lattice, the atomic packing factor is 0.680, and in
fcc it is 0.740. The fcc value is the highest theoretically possible value for any lattice, although there are other lattices which also
achieve the same value, such as hexagonal close packed (hcp) and one version of tetrahedral bcc.
As a rule, since atoms in a solid attract each other, the more tightly packed arrangements of atoms
tend to be more common. (Loosely packed arrangements do occur, though, for example if the
orbital hybridization demands certain bond angles.) Accordingly, the primitive cubic structure,
with especially low atomic packing factor, is rare in nature, but is found in polonium.[4][5] The bcc
and fcc, with their higher densities, are both quite common in nature. Examples of bcc include
iron, chromium, tungsten, and niobium. Examples of fcc include aluminium, copper, gold and
silver.

Multi-element compounds
Compounds that consist of more than one element (e.g. binary compounds) often have crystal
structures based on a cubic crystal system. Some of the more common ones are listed here.

Caesium chloride structure

The space group of the caesium chloride (CsCl) structure is called Pm3m (in Hermann–Mauguin
notation), or "221" (in the International Tables for Crystallography). The Strukturbericht
designation is "B2".[6]

One structure is the "interpenetrating primitive cubic" structure, also called the "caesium chloride"
structure. Each of the two atom types forms a separate primitive cubic lattice, with an atom of one
type at the center of each cube of the other type. Altogether, the arrangement of atoms is the same
as body-centered cubic, but with alternating types of atoms at the different lattice sites (see picture
here (http://www.ilpi.com/inorganic/structures/cscl/index.html)). Alternately, one could view
Visualisation of a diamond
this lattice as a simple cubic structure with a secondary atom in its cubic void.
cubic unit cell: 1.
Components of a unit cell,
In addition to caesium chloride itself, the structure also appears in certain other alkali halides
2. One unit cell, 3. A lattice
when prepared at low temperatures or high pressures.[7] Generally, this structure is more likely to
of 3 x 3 x 3 unit cells
be formed from two elements whose ions are of roughly the same size (for example, ionic radius of
Cs+ = 167 pm, and Cl− = 181 pm).

The coordination number of each atom in the structure is 8: the central cation is coordinated to 8 anions
on the corners of a cube as shown, and similarly, the central anion is coordinated to 8 cations on the
corners of a cube.

Other compounds showing caesium chloride like structure are CsBr, CsI, high-temp RbCl, AlCo, AgZn,
BeCu, MgCe, RuAl and SrTl.

A caesium chloride
unit cell. The two
Rock-salt structure
colors of spheres
The space group of the rock-salt (NaCl) structure is called Fm3m represent the two
(in Hermann–Mauguin notation), or "225" (in the International types of atoms.
Tables for Crystallography). The Strukturbericht designation is
"B1".[8]

The rock-salt crystal structure.
Each atom has six nearest
neighbors, with octahedral
geometry.
In the rock-salt or sodium chloride (halite) structure, each of the two atom types forms a
separate face-centered cubic lattice, with the two lattices interpenetrating so as to form a 3D
checkerboard pattern. Alternately, one could view this structure as a face-centered cubic
structure with secondary atoms in its octahedral holes.
Examples of compounds with this structure include sodium chloride itself, along with almost
all other alkali halides, and "many divalent metal oxides, sulfides, selenides, and
tellurides".[7] More generally, this structure is more likely to be formed if the cation is
somewhat smaller than the anion (a cation/anion radius ratio of 0.414 to 0.732).

The coordination number of each atom in this structure is 6: each cation is coordinated to 6 anions at the vertices of an octahedron,
and similarly, each anion is coordinated to 6 cations at the vertices of an octahedron.
The interatomic distance (distance between cation and anion, or half the unit cell length a) in some rock-salt-structure crystals are:
2.3 Å (2.3 × 10−10 m) for NaF,[9] 2.8 Å for NaCl,[10] and 3.2 Å for SnTe.[11]

Other compounds showing rock salt like structure are LiF[12], LiCl, LiBr, LiI, NaF[12], NaBr, NaI, KF[12], KCl, KBr, KI, RbF, RbCl,
RbBr, RbI, CsF, MgO, PbS, AgF, AgCl, AgBr and ScN.

Zincblende structure
The space group of the Zincblende structure is called F43m (in Hermann–Mauguin notation), or
216.[13][14] The Strukturbericht designation is "B3".[15]

The Zincblende structure (also written "zinc blende") is named after the mineral zincblende
(sphalerite), one form of zinc sulfide (β-ZnS). As in the rock-salt structure, the two atom types form
two interpenetrating face-centered cubic lattices. However, it differs from rock-salt structure in how
the two lattices are positioned relative to one another. The zincblende structure has tetrahedral
coordination: Each atom's nearest neighbors consist of four atoms of the opposite type, positioned A zincblende unit cell
like the four vertices of a regular tetrahedron. Altogether, the arrangement of atoms in zincblende
structure is the same as diamond cubic structure, but with alternating types of atoms at the different
lattice sites.

Examples of compounds with this structure include zincblende itself, lead(II) nitrate, many compound semiconductors (such as
gallium arsenide and cadmium telluride), and a wide array of other binary compounds.

Other compounds showing zinc blende-like structure are α-AgI, β-BN, diamond, CuBr, β-CdS, BP and BAs.

Weaire–Phelan structure
The Weaire–Phelan structure has Pm3n (223) symmetry.

It has 3 orientations of stacked tetradecahedrons with pyritohedral cells in the gaps. It is

found as a crystal structure in chemistry where it is usually known as the "Type I clathrate
structure". Gas hydrates formed by methane, propane, and carbon dioxide at low
temperatures have a structure in which water molecules lie at the nodes of the Weaire–
Phelan structure and are hydrogen bonded together, and the larger gas molecules are
trapped in the polyhedral cages.

See also
Atomium: building which is a model of a bcc unit cell, with vertical body diagonal.
Crystal structure Weaire–Phelan structure
Dislocations
Reciprocal lattice

References
1. P. M. de Wolff, N. V. Belov, E. F. Bertaut, M. J. Buerger, J. D. H. Donnay, W. Fischer, Th. Hahn, V. A. Koptsik, A. L. Mackay, H.
Wondratschek, A. J. C. Wilson and S. C. Abrahams (1985). "Nomenclature for crystal families, Bravais-lattice types and
arithmetic classes. Report of the International Union of Crystallography Ad-Hoc Committee on the Nomenclature of Symmetry".
41. Acta Crystallographica Section A: 278. doi:10.1107/S0108767385000587 (https://doi.org/10.1107%2FS0108767385000587).
2. Prince, E., ed. (2006). International Tables for Crystallography. International Union of Crystallography.
doi:10.1107/97809553602060000001 (https://doi.org/10.1107%2F97809553602060000001). ISBN 978-1-4020-4969-9.
3. Crystallography and Minerals Arranged by Crystal Form (http://webmineral.com/crystall.shtml), Webmineral
4. Greenwood, Norman N.; Earnshaw, Alan (1997). Chemistry of the Elements (2nd ed.). Butterworth-Heinemann. ISBN 978-0-08-
037941-8.
5. The original discovery was in J. Chem. Phys. 14, 569 (1946).
6. The CsCl (B2) Structure (http://cst-www.nrl.navy.mil/lattice/struk/b2.html) Archived (https://web.archive.org/web/2008091513285
0/http://cst-www.nrl.navy.mil/lattice/struk/b2.html) 2008-09-15 at the Wayback Machine
7. Seitz, Modern Theory of Solids (1940), p.49
 8. The NaCl (B1) Structure (http://cst-www.nrl.navy.mil/lattice/struk/b1.html) Archived (https://web.archive.org/web/2008101920421
3/http://cst-www.nrl.navy.mil/lattice/struk/b1.html) 2008-10-19 at the Wayback Machine
9. Sundquist, J. J.; Lin, C. C. (1981). "Electronic structure of the F centre in a sodium fluoride crystal". Journal of Physics C: Solid
State Physics. 14 (32): 4797–4805. Bibcode:1981JPhC...14.4797S (https://ui.adsabs.harvard.edu/abs/1981JPhC...14.4797S).
doi:10.1088/0022-3719/14/32/016 (https://doi.org/10.1088%2F0022-3719%2F14%2F32%2F016).
10. Abrahams, S. C.; Bernstein, J. L. (1965). "Accuracy of an automatic diffractometer. Measurement of the sodium chloride
structure factors". Acta Crystallogr. 18 (5): 926–932. doi:10.1107/S0365110X65002244 (https://doi.org/10.1107%2FS0365110X6
5002244).
11. Kao, W.; Peretti, E. (1970). "The ternary subsystem Sn4As3-SnAs-SnTe". Journal of the Less Common Metals. 22: 39–50.
doi:10.1016/0022-5088(70)90174-8 (https://doi.org/10.1016%2F0022-5088%2870%2990174-8).
12. J. Aigueperse, P. Mollard, D. Devilliers, M. Chemla, R. Faron, R. Romano, J. P. Cuer, "Fluorine Compounds, Inorganic" (section
4) in Ullmann’s Encyclopedia of Industrial Chemistry, Wiley-VCH, Weinheim, 2005. doi:10.1002/14356007.a11_307 (https://doi.o
rg/10.1002%2F14356007.a11_307).
13. L. Kantorovich (2004). Quantum Theory of the Solid State (https://books.google.com/books?id=YoI2-QvDoUAC&pg=PA32).
Springer. p. 32. ISBN 1-4020-2153-4.
14. Birkbeck College, University of London (http://img.chem.ucl.ac.uk/sgp/large/216az1.htm)
15. The Zincblende (B3) Structure (http://cst-www.nrl.navy.mil/lattice/struk/b3.html) Archived (https://web.archive.org/web/20081019
230935/http://cst-www.nrl.navy.mil/lattice/struk/b3.html) October 19, 2008, at the Wayback Machine

Further reading
Hurlbut, Cornelius S.; Klein, Cornelis, 1985, Manual of Mineralogy, 20th ed., Wiley, ISBN 0-471-80580-7

External links
Basic types of crystal structures (https://www.enggstudy.com/2019/07/basic-types-of-crystal-structures.html)
Body-centered cubic animation (https://www.youtube.com/watch?v=clcnqnNBFkI)
Face-centered cubic animation (https://www.youtube.com/watch?v=1odYlZnmr8s)

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