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super-conductors
fullerenes

Structure types

AX-type: NaCl CsCl ZnS CrB
AmXp-type: CaF2 TiO2 ReO3 SiO2
  Cu2O Al2O3 MoSi2 Ag2O
AmBnXp-type: MgAl2O4 CaTiO3




NaCl
Rock salt
Space group: Fm-3m
Number: 225
Pearson symbol: cF8
Unit cell dimensions:
a = 5.64 Å
Atomic positions:
Na  at (0, 0, 0)
Cl  at (1/2, 1/2, 1/2)


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CsCl
Cesium chloride
Space group: Pm-3m
Number: 221
Pearson symbol: cP2
Unit cell dimensions:
a = 4.24 Å
Atomic positions:
Cs  at (0, 0, 0)
Cl  at (1/2, 1/2, 1/2)


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ZnS
Zincblende
Space group: F-43m
Number: 216
Pearson symbol: cF8
Unit cell dimensions:
a = 5.3829 Å
Atomic positions:
Zn  at (0, 0, 0)
S  at (1/4, 1/4, 1/4)


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CrB

Space group: Cmcm
Number: 63
Pearson symbol: oC8
Unit cell dimensions:
a = 2.969 Å
b = 7.858 Å
c = 2.932 Å
Atomic positions:
Cr1  at (0, 0.146, 1/4)
Cr2  at (0, 0.854, 3/4)
B1  at (0, 0.44, 1/4)
B2  at (0, 0.56, 3/4)


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CaF2
Calcium fluorite
Space group: Fm-3m
Number: 225
Pearson symbol: cF12
Unit cell dimensions:
a = 5.462 Å
Atomic positions:
Ca  at (0, 0, 0)
F  at (1/4, 1/4, 1/4)


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TiO2
Rutile
Space group: P42/mnm
Number: 136
Pearson symbol: PStP6
Unit cell dimensions:
a = 4.594 Å
c = 2.958 Å
Atomic positions:
Ti  at (0, 0, 0)
O  at (0.3053, 0.3053, 0)


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ReO3
Rhenium oxide
Space group: Pm-3m
Number: 221
Pearson symbol: cP4
Unit cell dimensions:
a = 3.74774 Å
Atomic positions:
Re  at (0, 0, 0)
O  at (1/2, 0, 0)


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SiO2
Cristobalite - high
Space group: Fd-3m
Number: 227
Pearson symbol: cF24
Unit cell dimensions:
a = 7.12 Å
Atomic positions:
Si  at (0, 0, 0)
O  at (1/8, 1/8, 1/8)


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Cu2O
Cuprite
Space group: Pn-3
Number: 201
Pearson symbol: cP6
Unit cell dimensions:
a = 4.27 Å
Atomic positions:
Cu  at (0, 0, 0)
O  at (1/4, 1/4, 1/4)


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Al2O3
Corundum
Space group: R-3c
Number: 167
Pearson symbol: hR10
Unit cell dimensions:
a = 4.758 Å
c = 12.991 Å
90°   90°   120°
Atomic positions:
Al  at (0, 0, 0.355)
O  at (0.303, 0, 1/4)


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MoSi2

Space group: I4/mmm
Number: 139
Pearson symbol: tI6
Unit cell dimensions:
a = 3.206 Å
c = 7.846 Å
Atomic positions:
Mo  at (0, 0, 0)
Si  at (0, 0, 1/3)


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Ag2O

Space group: Pn-3m
Number: 224
Pearson symbol: cP6
Unit cell dimensions:
a = 4.723 Å
Atomic positions:
Ag  at (0, 0, 0)
O  at (1/4, 1/4, 1/4)


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MgAl2O4
Spinel
Space group: Fd-3m
Number: 227
Pearson symbol: cF56
Unit cell dimensions:
a = 8.075 Å
Atomic positions:
Mg  at (0, 0, 0)
Al  at (5/8, 5/8, 5/8)
O  at (0.387, 0.387, 0.387)


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CaTiO3
Perovskite
Space group: Pm-3m
Number: 221
Pearson symbol: cP5
Unit cell dimensions:
a = 3.795 Å
Atomic positions:
Ti  at (0, 0, 0)
Ca  at (1/2, 1/2, 1/2)
O  at (1/2, 0, 0)


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