Cu$_{2}$Fe[CN]$_{6}$ Structure: A12B2C_cF60_196_h_ac_b-001
| Prototype | C$_{6}$Cu$_{2}$FeN$_{6}$ |
| AFLOW prototype label | A12B2C_cF60_196_h_ac_b-001 |
| ICSD | none |
| Pearson symbol | cF60 |
| Space group number | 196 |
| Space group symbol | $F23$ |
| AFLOW prototype command |
aflow --proto=A12B2C_cF60_196_h_ac_b-001
--params=$a, \allowbreak x_{4}, \allowbreak y_{4}, \allowbreak z_{4}$ |
- The sites we have labeled as carbon are actually a 50-50 mixture of carbon and nitrogen.
- This structure is taken from (Villars, 2013), repeated in (Villars, 2023). Our print versions of (Rigamonti, 1937) gives a structure consistent with the K$_{2}$PtCl$_{6}$ ($J1_{1}$) prototype.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (4a) | Cu I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}$ | (4b) | Fe I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+\frac{1}{4}a \,\mathbf{\hat{z}}$ | (4c) | Cu II |
| $\mathbf{B_{4}}$ | = | $\left(- x_{4} + y_{4} + z_{4}\right) \, \mathbf{a}_{1}+\left(x_{4} - y_{4} + z_{4}\right) \, \mathbf{a}_{2}+\left(x_{4} + y_{4} - z_{4}\right) \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}+a y_{4} \,\mathbf{\hat{y}}+a z_{4} \,\mathbf{\hat{z}}$ | (48h) | C I |
| $\mathbf{B_{5}}$ | = | $\left(x_{4} - y_{4} + z_{4}\right) \, \mathbf{a}_{1}+\left(- x_{4} + y_{4} + z_{4}\right) \, \mathbf{a}_{2}- \left(x_{4} + y_{4} + z_{4}\right) \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}- a y_{4} \,\mathbf{\hat{y}}+a z_{4} \,\mathbf{\hat{z}}$ | (48h) | C I |
| $\mathbf{B_{6}}$ | = | $\left(x_{4} + y_{4} - z_{4}\right) \, \mathbf{a}_{1}- \left(x_{4} + y_{4} + z_{4}\right) \, \mathbf{a}_{2}+\left(- x_{4} + y_{4} + z_{4}\right) \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}+a y_{4} \,\mathbf{\hat{y}}- a z_{4} \,\mathbf{\hat{z}}$ | (48h) | C I |
| $\mathbf{B_{7}}$ | = | $- \left(x_{4} + y_{4} + z_{4}\right) \, \mathbf{a}_{1}+\left(x_{4} + y_{4} - z_{4}\right) \, \mathbf{a}_{2}+\left(x_{4} - y_{4} + z_{4}\right) \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}- a y_{4} \,\mathbf{\hat{y}}- a z_{4} \,\mathbf{\hat{z}}$ | (48h) | C I |
| $\mathbf{B_{8}}$ | = | $\left(x_{4} + y_{4} - z_{4}\right) \, \mathbf{a}_{1}+\left(- x_{4} + y_{4} + z_{4}\right) \, \mathbf{a}_{2}+\left(x_{4} - y_{4} + z_{4}\right) \, \mathbf{a}_{3}$ | = | $a z_{4} \,\mathbf{\hat{x}}+a x_{4} \,\mathbf{\hat{y}}+a y_{4} \,\mathbf{\hat{z}}$ | (48h) | C I |
| $\mathbf{B_{9}}$ | = | $- \left(x_{4} + y_{4} + z_{4}\right) \, \mathbf{a}_{1}+\left(x_{4} - y_{4} + z_{4}\right) \, \mathbf{a}_{2}+\left(- x_{4} + y_{4} + z_{4}\right) \, \mathbf{a}_{3}$ | = | $a z_{4} \,\mathbf{\hat{x}}- a x_{4} \,\mathbf{\hat{y}}- a y_{4} \,\mathbf{\hat{z}}$ | (48h) | C I |
| $\mathbf{B_{10}}$ | = | $\left(- x_{4} + y_{4} + z_{4}\right) \, \mathbf{a}_{1}+\left(x_{4} + y_{4} - z_{4}\right) \, \mathbf{a}_{2}- \left(x_{4} + y_{4} + z_{4}\right) \, \mathbf{a}_{3}$ | = | $- a z_{4} \,\mathbf{\hat{x}}- a x_{4} \,\mathbf{\hat{y}}+a y_{4} \,\mathbf{\hat{z}}$ | (48h) | C I |
| $\mathbf{B_{11}}$ | = | $\left(x_{4} - y_{4} + z_{4}\right) \, \mathbf{a}_{1}- \left(x_{4} + y_{4} + z_{4}\right) \, \mathbf{a}_{2}+\left(x_{4} + y_{4} - z_{4}\right) \, \mathbf{a}_{3}$ | = | $- a z_{4} \,\mathbf{\hat{x}}+a x_{4} \,\mathbf{\hat{y}}- a y_{4} \,\mathbf{\hat{z}}$ | (48h) | C I |
| $\mathbf{B_{12}}$ | = | $\left(x_{4} - y_{4} + z_{4}\right) \, \mathbf{a}_{1}+\left(x_{4} + y_{4} - z_{4}\right) \, \mathbf{a}_{2}+\left(- x_{4} + y_{4} + z_{4}\right) \, \mathbf{a}_{3}$ | = | $a y_{4} \,\mathbf{\hat{x}}+a z_{4} \,\mathbf{\hat{y}}+a x_{4} \,\mathbf{\hat{z}}$ | (48h) | C I |
| $\mathbf{B_{13}}$ | = | $\left(- x_{4} + y_{4} + z_{4}\right) \, \mathbf{a}_{1}- \left(x_{4} + y_{4} + z_{4}\right) \, \mathbf{a}_{2}+\left(x_{4} - y_{4} + z_{4}\right) \, \mathbf{a}_{3}$ | = | $- a y_{4} \,\mathbf{\hat{x}}+a z_{4} \,\mathbf{\hat{y}}- a x_{4} \,\mathbf{\hat{z}}$ | (48h) | C I |
| $\mathbf{B_{14}}$ | = | $- \left(x_{4} + y_{4} + z_{4}\right) \, \mathbf{a}_{1}+\left(- x_{4} + y_{4} + z_{4}\right) \, \mathbf{a}_{2}+\left(x_{4} + y_{4} - z_{4}\right) \, \mathbf{a}_{3}$ | = | $a y_{4} \,\mathbf{\hat{x}}- a z_{4} \,\mathbf{\hat{y}}- a x_{4} \,\mathbf{\hat{z}}$ | (48h) | C I |
| $\mathbf{B_{15}}$ | = | $\left(x_{4} + y_{4} - z_{4}\right) \, \mathbf{a}_{1}+\left(x_{4} - y_{4} + z_{4}\right) \, \mathbf{a}_{2}- \left(x_{4} + y_{4} + z_{4}\right) \, \mathbf{a}_{3}$ | = | $- a y_{4} \,\mathbf{\hat{x}}- a z_{4} \,\mathbf{\hat{y}}+a x_{4} \,\mathbf{\hat{z}}$ | (48h) | C I |
References
- R. Rigamonti, Structure of Cupriferrocyanides I. Copper Ferrocyanide and Potassium Copper Ferrocyanide, Gazz. Chim. Ital. 67, 137–146 (1937).
Found in
- P. Villars and K. Cenzual, Pearson's Crystal Data – Crystal Structure Database for Inorganic Compounds (2013). ASM International.
- P. Villars, PAULING FILE in: Inorganic Solid Phases, SpringerMaterials (online database), Springer, Heidelberg (ed.) (2023). Cu2Fe(CN)6 (Cu2Fe[CN]6) Crystal Structure, sd_1902947.
Prototype Generator
aflow --proto=A12B2C_cF60_196_h_ac_b --params=$a,x_{4},y_{4},z_{4}$