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Cubic crystal system
Lattice point group

In crystallography, the cubic (or isometric) crystal system features a unit cell shaped like a cube, making it one of the simplest and most common forms in crystals and minerals. The system includes three main types: primitive cubic (cP), body-centered cubic (cI or bcc), and face-centered cubic (cF or fcc). While fcc often refers to the cubic close-packed structure in metals, it's technically a face-centered cubic Bravais lattice, which isn’t always close-packed, as seen in diamond and zincblende lattices. Though unit cells are usually cubic, their primitive unit cells may differ in shape.

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Bravais lattices

Further information: Bravais lattice

The three Bravais latices in the cubic crystal system are:

Bravais latticePrimitivecubicBody-centeredcubicFace-centeredcubic
Pearson symbolcPcIcF
Unit cell

The primitive cubic lattice (cP) consists of one lattice point on each corner of the cube; this means each simple cubic unit cell has in total one lattice point. 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).1

The body-centered cubic lattice (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 two lattice points per unit cell (1⁄8 × 8 + 1).2

The face-centered cubic lattice (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 four lattice points per unit cell (1⁄8 × 8 from the corners plus 1⁄2 × 6 from the faces).

The face-centered cubic lattice 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 lattice is a hexagonal grid.

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

Coordination number (CN) is the number of nearest neighbors of a central atom in the structure.3 Each sphere in a cP lattice has coordination number 6, in a cI lattice 8, and in a cF lattice 12.

Atomic packing factor (APF) is the fraction of volume that is occupied by atoms. The cP lattice has an APF of about 0.524, the cI lattice an APF of about 0.680, and the cF lattice an APF of about 0.740.

Crystal classes

Further information: Crystallographic point group

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,4 and space groups are listed in the table below. There are a total 36 cubic space groups.

No.Point groupTypeExampleSpace groups
Name5Schön.IntlOrb.Cox.PrimitiveFace-centeredBody-centered
195–197TetartoidalT23332[3,3]+enantiomorphicUllmannite, Sodium chlorateP23F23I23
198–199P213I213
200–204DiploidalTh2/m3(m3)3*2[3+,4]centrosymmetricPyritePm3, Pn3Fm3, Fd3I3
205–206Pa3Ia3
207–211GyroidalO432432[3,4]+enantiomorphicPetziteP432, P4232F432, F4132I432
212–214P4332, P4132I4132
215–217HextetrahedralTd43m*332[3,3]SphaleriteP43mF43mI43m
218–220P43nF43cI43d
221–230HexoctahedralOh4/m32/m(m3m)*432[3,4]centrosymmetricGalena, HalitePm3m, Pn3n, Pm3n, Pn3mFm3m, Fm3c, Fd3m, Fd3cIm3m, Ia3d

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

Single element structures

See also: Periodic table (crystal structure)

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.67 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.

Another important cubic crystal structure is the diamond cubic structure, which can appear in carbon, silicon, germanium, and tin. Unlike fcc and bcc, this structure is not a lattice, since it contains multiple atoms in its primitive cell. Other cubic elemental structures include the A15 structure found in tungsten, and the extremely complicated structure of manganese.

Multi-element structures

Compounds that consist of more than one element (e.g. binary compounds) often have crystal structures based on the cubic crystal system. Some of the more common ones are listed here. These structures can be viewed as two or more interpenetrating sublattices where each sublattice occupies the interstitial sites of the others.

Caesium chloride structure

See also: Category:Caesium chloride crystal structure

One structure is the "interpenetrating primitive cubic" structure, also called a "caesium chloride" or B2 structure. This structure is often confused for a body-centered cubic structure because the arrangement of atoms is the same. However, the caesium chloride structure has a basis composed of two different atomic species. In a body-centered cubic structure, there would be translational symmetry along the [111] direction. In the caesium chloride structure, translation along the [111] direction results in a change of species. The structure can also be thought of as two separate simple cubic structures, one of each species, that are superimposed within each other. The corner of the chloride cube is the center of the caesium cube, and vice versa.8

It works the same way for the NaCl structure described in the next section.  If you take out the Cl atoms, the leftover Na atoms still form an FCC structure, not a simple cubic structure.

In the unit cell of CsCl, each ion is at the center of a cube of ions of the opposite kind, so the coordination number is eight. 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. Alternately, one could view this lattice as a simple cubic structure with a secondary atom in its cubic void.

In addition to caesium chloride itself, the structure also appears in certain other alkali halides when prepared at low temperatures or high pressures.9 Generally, this structure is more likely to 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 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".10

There are nearly a hundred rare earth intermetallic compounds that crystallize in the CsCl structure, including many binary compounds of rare earths with magnesium,11 and with elements in groups 11, 12,1213 and 13. Other compounds showing caesium chloride like structure are CsBr, CsI, high-temperature RbCl, AlCo, AgZn, BeCu, MgCe, RuAl and SrTl.

Rock-salt structure

See also: Category:Rock salt crystal structure

The space group of the rock-salt or halite (sodium chloride) structure is denoted as Fm3m (in Hermann–Mauguin notation), or "225" (in the International Tables for Crystallography). The Strukturbericht designation is "B1".14

In the rock-salt 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. The rock-salt structure has octahedral coordination: Each atom's nearest neighbors consist of six atoms of the opposite type, positioned like the six vertices of a regular octahedron. In sodium chloride there is a 1:1 ratio of sodium to chlorine atoms.  The structure can also be described as an FCC lattice of sodium with chlorine occupying each octahedral void or vice versa.15

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".16 According to the radius ratio rule, 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 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,17 2.8 Å for NaCl,18 and 3.2 Å for SnTe.19 Most of the alkali metal hydrides and halides have the rock salt structure, though a few have the caesium chloride structure instead.

Alkali metalhydrides and halides with the rock salt structure
HydridesFluoridesChloridesBromidesIodides
LithiumLithium hydrideLithium fluoride20Lithium chlorideLithium bromideLithium iodide
SodiumSodium hydrideSodium fluoride21Sodium chlorideSodium bromideSodium iodide
PotassiumPotassium hydridePotassium fluoride22Potassium chloridePotassium bromidePotassium iodide
RubidiumRubidium hydrideRubidium fluorideRubidium chlorideRubidium bromideRubidium iodide
CaesiumCaesium hydrideCaesium fluoride(CsCl structure)
Alkaline earth metalchalcogenides with the rock salt structure
OxidesSulfidesSelenidesTelluridesPolonides
MagnesiumMagnesium oxideMagnesium sulfideMagnesium selenide23Magnesium telluride24(NiAs structure)
CalciumCalcium oxideCalcium sulfideCalcium selenide25Calcium tellurideCalcium polonide26
StrontiumStrontium oxideStrontium sulfideStrontium selenideStrontium tellurideStrontium polonide27
BariumBarium oxideBarium sulfideBarium selenideBarium tellurideBarium polonide28
Rare-earth29 and actinoidpnictides with the rock salt structure
NitridesPhosphidesArsenidesAntimonidesBismuthides
ScandiumScandium nitrideScandium phosphideScandium arsenide30Scandium antimonide31Scandium bismuthide32
YttriumYttrium nitrideYttrium phosphideYttrium arsenide33Yttrium antimonideYttrium bismuthide34
LanthanumLanthanum nitride35Lanthanum phosphide36Lanthanum arsenide37Lanthanum antimonideLanthanum bismuthide38
CeriumCerium nitride39Cerium phosphide40Cerium arsenide41Cerium antimonideCerium bismuthide42
PraseodymiumPraseodymium nitride43Praseodymium phosphide44Praseodymium arsenide45Praseodymium antimonide46Praseodymium bismuthide47
NeodymiumNeodymium nitride48Neodymium phosphide49Neodymium arsenide50Neodymium antimonide51Neodymium bismuthide52
Promethium?????
SamariumSamarium nitride53Samarium phosphide54Samarium arsenide55Samarium antimonide56Samarium bismuthide57
EuropiumEuropium nitride58Europium phosphide(Na2O2 structure)59(unstable)60
GadoliniumGadolinium nitride61Gadolinium phosphideGadolinium arsenide62Gadolinium antimonide63Gadolinium bismuthide64
TerbiumTerbium nitride65Terbium phosphideTerbium arsenide66Terbium antimonide67Terbium bismuthide68
DysprosiumDysprosium nitride69Dysprosium phosphideDysprosium arsenideDysprosium antimonideDysprosium bismuthide70
HolmiumHolmium nitride71Holmium phosphideHolmium arsenide72Holmium antimonideHolmium bismuthide73
ErbiumErbium nitride74Erbium phosphideErbium arsenide75Erbium antimonideErbium bismuthide76
ThuliumThulium nitride77Thulium phosphideThulium arsenideThulium antimonideThulium bismuthide78
YtterbiumYtterbium nitride79Ytterbium phosphideYtterbium arsenide80Ytterbium antimonide(unstable)8182
LutetiumLutetium nitride83Lutetium phosphideLutetium arsenideLutetium antimonideLutetium bismuthide
Actinium?????
ThoriumThorium nitride84Thorium phosphide85Thorium arsenide86Thorium antimonide87(CsCl structure)
Protactinium?????
UraniumUranium nitride88Uranium monophosphide89Uranium arsenide90Uranium antimonide91Uranium bismuthide92
NeptuniumNeptunium nitrideNeptunium phosphideNeptunium arsenideNeptunium antimonideNeptunium bismuthide93
PlutoniumPlutonium nitride94Plutonium phosphide95Plutonium arsenide96Plutonium antimonide97Plutonium bismuthide98
AmericiumAmericium nitride99Americium phosphide100Americium arsenide101Americium antimonide102Americium bismuthide103
CuriumCurium nitride104Curium phosphide105Curium arsenide106Curium antimonide107Curium bismuthide108
BerkeliumBerkelium nitride109Berkelium phosphide110Berkelium arsenide111?Berkelium bismuthide112
Californium??Californium arsenide113?Californium bismuthide114
Rare-earth and actinoidchalcogenides with the rock salt structure
OxidesSulfidesSelenidesTelluridesPolonides
Scandium(unstable)115Scandium monosulfide
YttriumYttrium monosulfide116
LanthanumLanthanum monosulfide117
CeriumCerium monosulfide118Cerium monoselenide119Cerium monotelluride120
PraseodymiumPraseodymium monosulfide121Praseodymium monoselenide122Praseodymium monotelluride123
NeodymiumNeodymium monosulfide124Neodymium monoselenide125Neodymium monotelluride126
Promethium????
SamariumSamarium monosulfide127Samarium monoselenideSamarium monotellurideSamarium monopolonide128
EuropiumEuropium monoxideEuropium monosulfide129Europium monoselenide130Europium monotelluride131Europium monopolonide132
Gadolinium(unstable)133Gadolinium monosulfide134
TerbiumTerbium monosulfide135Terbium monopolonide136
DysprosiumDysprosium monosulfide137Dysprosium monopolonide138
HolmiumHolmium monosulfide139Holmium monopolonide140
ErbiumErbium monosulfide141
ThuliumThulium monosulfide142Thulium monopolonide143
YtterbiumYtterbium monoxideYtterbium monosulfide144Ytterbium monopolonide145
Lutetium(unstable)146147Lutetium monosulfide148Lutetium monopolonide149
Actinium????
ThoriumThorium monosulfide150Thorium monoselenide151(CsCl structure)152
Protactinium????
UraniumUranium monosulfide153Uranium monoselenide154Uranium monotelluride155
NeptuniumNeptunium monosulfideNeptunium monoselenideNeptunium monotelluride
PlutoniumPlutonium monosulfide156Plutonium monoselenide157Plutonium monotelluride158
AmericiumAmericium monosulfide159Americium monoselenide160Americium monotelluride161
CuriumCurium monosulfide162Curium monoselenide163Curium monotelluride164
Transition metalcarbides and nitrides with the rock salt structure
CarbidesNitrides
TitaniumTitanium carbideTitanium nitride
ZirconiumZirconium carbideZirconium nitride
HafniumHafnium carbideHafnium nitride165
VanadiumVanadium carbideVanadium nitride
NiobiumNiobium carbideNiobium nitride
TantalumTantalum carbide(CoSn structure)
Chromium(unstable)166Chromium nitride

Many transition metal monoxides also have the rock salt structure (TiO, VO, CrO, MnO, FeO, CoO, NiO, CdO). The early actinoid monocarbides also have this structure (ThC, PaC, UC, NpC, PuC).167

Fluorite structure

Main article: Fluorite structure

See also: Category:Fluorite crystal structure

Much like the rock salt structure, the fluorite structure (AB2) is also an Fm3m structure but has 1:2 ratio of ions. The anti-fluorite structure is nearly identical, except the positions of the anions and cations are switched in the structure. They are designated Wyckoff positions 4a and 8c whereas the rock-salt structure positions are 4a and 4b.168169

Zincblende structure

See also: Category:Zincblende crystal structure

The space group of the Zincblende structure is called F43m (in Hermann–Mauguin notation), or 216.170171 The Strukturbericht designation is "B3".172

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 like the four vertices of a regular tetrahedron. In zinc sulfide the ratio of zinc to sulfur is 1:1.173 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. The structure can also be described as an FCC lattice of zinc with sulfur atoms occupying half of the tetrahedral voids or vice versa.174

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. The boron group pnictogenides usually have a zincblende structure, though the nitrides are more common in the wurtzite structure, and their zincblende forms are less well known polymorphs.175176

Copperhalides with the zincblende structure
FluoridesChloridesBromidesIodides
CopperCopper(I) fluorideCopper(I) chlorideCopper(I) bromideCopper(I) iodide
Beryllium and Group 12chalcogenides with the zincblende structure
SulfidesSelenidesTelluridesPolonides
BerylliumBeryllium sulfideBeryllium selenideBeryllium tellurideBeryllium polonide177178
ZincZinc sulfideZinc selenideZinc tellurideZinc polonide
CadmiumCadmium sulfideCadmium selenideCadmium tellurideCadmium polonide
MercuryMercury sulfideMercury selenideMercury telluride

This group is also known as the II-VI family of compounds, most of which can be made in both the zincblende (cubic) or wurtzite (hexagonal) form.

Group 13pnictogenides with the zincblende structure
NitridesPhosphidesArsenidesAntimonides
BoronBoron nitride*Boron phosphideBoron arsenideBoron antimonide
AluminiumAluminium nitride*Aluminium phosphideAluminium arsenideAluminium antimonide
GalliumGallium nitride*Gallium phosphideGallium arsenideGallium antimonide
IndiumIndium nitride*Indium phosphideIndium arsenideIndium antimonide

This group is also known as the III-V family of compounds.

Heusler structure

Main article: Heusler compound

The Heusler structure, based on the structure of Cu2MnAl, is a common structure for ternary compounds involving transition metals. It has the space group Fm3m (No. 225), and the Strukturbericht designation is L21. Together with the closely related half-Heusler and inverse-Huesler compounds, there are hundreds of examples.

Iron monosilicide structure

See also: Category:Iron monosilicide structure type

The space group of the iron monosilicide structure is P213 (No. 198), and the Strukturbericht designation is B20. This is a chiral structure, and is sometimes associated with helimagnetic properties. There are four atoms of each element for a total of eight atoms in the unit cell.

Examples occur among the transition metal silicides and germanides, as well as a few other compounds such as gallium palladide.

Transition metal silicides and germanides with the FeSi structure
SilicidesGermanides
ManganeseManganese monosilicideManganese germanide
IronIron monosilicideIron germanide
CobaltCobalt monosilicideCobalt germanide
ChromiumChromium(IV) silicideChromium(IV) germanide

Weaire–Phelan structure

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

It has three 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 a "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

Further reading

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

References

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