Structural type | E11 |
Common name | chalcopyrite |
Definition | tetrahedrally coordinated triple compound |
Prototype | CuFeS2 |
Pearson symbol | tI16 |
Space group | 122 I-42d D2d12 |
Chemical formula | ABX2 |
Bonding | ionic or ionic-covalent |
Atomic positions | A (4a) 0 0 0 (marked by C)
B (4b) 1/2 1/2 0 (marked by N)
X (8d) xi 1/4 1/8 (marked by S) |
PDB files | E1_1 (in ideal zincblende coordination) |
Parameters | c/a≈2, xi≈.25 |
Superstructure | B3 for A=B, c/a=2, xi=1/4 |
Substances | I+III+VI (CuFeS2, CuGaTe2, AgInTe2), II+IV+V (CdSnAs2, CdGeAs2) |