NaFeS$_{2}$ Structure: ABC2_oI16_23_ac_e_k-001
| Prototype | FeNaS$_{2}$ |
| AFLOW prototype label | ABC2_oI16_23_ac_e_k-001 |
| ICSD | 37026 |
| Pearson symbol | oI16 |
| Space group number | 23 |
| Space group symbol | $I222$ |
| AFLOW prototype command |
aflow --proto=ABC2_oI16_23_ac_e_k-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak x_{3}, \allowbreak x_{4}, \allowbreak y_{4}, \allowbreak z_{4}$ |
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}- \frac{1}{2}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2a) | Fe I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}c \,\mathbf{\hat{z}}$ | (2c) | Fe II |
| $\mathbf{B_{3}}$ | = | $x_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}$ | (4e) | Na I |
| $\mathbf{B_{4}}$ | = | $- x_{3} \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}$ | (4e) | Na I |
| $\mathbf{B_{5}}$ | = | $\left(y_{4} + z_{4}\right) \, \mathbf{a}_{1}+\left(x_{4} + z_{4}\right) \, \mathbf{a}_{2}+\left(x_{4} + y_{4}\right) \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}+b y_{4} \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (8k) | S I |
| $\mathbf{B_{6}}$ | = | $- \left(y_{4} - z_{4}\right) \, \mathbf{a}_{1}- \left(x_{4} - z_{4}\right) \, \mathbf{a}_{2}- \left(x_{4} + y_{4}\right) \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}- b y_{4} \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (8k) | S I |
| $\mathbf{B_{7}}$ | = | $\left(y_{4} - z_{4}\right) \, \mathbf{a}_{1}- \left(x_{4} + z_{4}\right) \, \mathbf{a}_{2}- \left(x_{4} - y_{4}\right) \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}+b y_{4} \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (8k) | S I |
| $\mathbf{B_{8}}$ | = | $- \left(y_{4} + z_{4}\right) \, \mathbf{a}_{1}+\left(x_{4} - z_{4}\right) \, \mathbf{a}_{2}+\left(x_{4} - y_{4}\right) \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}- b y_{4} \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (8k) | S I |
References
- H. Boller and H. Blaha, Zur Kenntnis des Natriumthioferrates(III), Monatsh. Chem. 114, 145–154 (1983), doi:10.1007/BF00798319.
Found in
- P. Villars and K. Cenzual, Pearson's Crystal Data – Crystal Structure Database for Inorganic Compounds (2013). ASM International.
Prototype Generator
aflow --proto=ABC2_oI16_23_ac_e_k --params=$a,b/a,c/a,x_{3},x_{4},y_{4},z_{4}$