InPS$_{4}$ Structure: ABC4_tI12_82_a_c_g-001
| Prototype | InPS$_{4}$ |
| AFLOW prototype label | ABC4_tI12_82_a_c_g-001 |
| ICSD | 23612 |
| Pearson symbol | tI12 |
| Space group number | 82 |
| Space group symbol | $I\overline{4}$ |
| AFLOW prototype command |
aflow --proto=ABC4_tI12_82_a_c_g-001
--params=$a, \allowbreak c/a, \allowbreak x_{3}, \allowbreak y_{3}, \allowbreak z_{3}$ |
Other compounds with this structure
AlPO$_{4}$
- Some references give AlPO$_{4}$ as the prototype for this structure, however this is not related to any AlPO$_{4}$ phase we have found in the literature, so we use InPS$_{4}$ as the prototype.
- The ICSD entry references another article on the same page, but gives the correct structural information.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}- \frac{1}{2}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2a) | In I |
| $\mathbf{B_{2}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (2c) | P I |
| $\mathbf{B_{3}}$ | = | $\left(y_{3} + z_{3}\right) \, \mathbf{a}_{1}+\left(x_{3} + z_{3}\right) \, \mathbf{a}_{2}+\left(x_{3} + y_{3}\right) \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}+a y_{3} \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (8g) | S I |
| $\mathbf{B_{4}}$ | = | $- \left(y_{3} - z_{3}\right) \, \mathbf{a}_{1}- \left(x_{3} - z_{3}\right) \, \mathbf{a}_{2}- \left(x_{3} + y_{3}\right) \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}- a y_{3} \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (8g) | S I |
| $\mathbf{B_{5}}$ | = | $- \left(x_{3} + z_{3}\right) \, \mathbf{a}_{1}+\left(y_{3} - z_{3}\right) \, \mathbf{a}_{2}- \left(x_{3} - y_{3}\right) \, \mathbf{a}_{3}$ | = | $a y_{3} \,\mathbf{\hat{x}}- a x_{3} \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (8g) | S I |
| $\mathbf{B_{6}}$ | = | $\left(x_{3} - z_{3}\right) \, \mathbf{a}_{1}- \left(y_{3} + z_{3}\right) \, \mathbf{a}_{2}+\left(x_{3} - y_{3}\right) \, \mathbf{a}_{3}$ | = | $- a y_{3} \,\mathbf{\hat{x}}+a x_{3} \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (8g) | S I |
References
- C. D. Carpentier, R. Diehl, and R. Nitsche, Die Kristallstruktur des InPS, Naturwissenschaften 57, 393 (1970), doi:10.1007/BF00599980.
Found in
- R. Diehl and C.-D. Carpentier, The crystal structure of chromium thiophosphate, CrPS$_{4}$, Acta Crystallogr. Sect. B 33, 1399–1404 (1977), doi:10.1107/S0567740877006165.
Prototype Generator
aflow --proto=ABC4_tI12_82_a_c_g --params=$a,c/a,x_{3},y_{3},z_{3}$