Ta$_{2}$Se$_{8}$I Structure: AB8C2_tI44_97_e_2k_cd-001
| Prototype | ISe$_{8}$Ta$_{2}$ |
| AFLOW prototype label | AB8C2_tI44_97_e_2k_cd-001 |
| ICSD | 35190 |
| Pearson symbol | tI44 |
| Space group number | 97 |
| Space group symbol | $I422$ |
| AFLOW prototype command |
aflow --proto=AB8C2_tI44_97_e_2k_cd-001
--params=$a, \allowbreak c/a, \allowbreak z_{3}, \allowbreak x_{4}, \allowbreak y_{4}, \allowbreak z_{4}, \allowbreak x_{5}, \allowbreak y_{5}, \allowbreak z_{5}$ |
- The ICSD entry is from (Greissier, 1982).
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}- \frac{1}{2}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}$ | (4c) | Ta I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}$ | (4c) | Ta I |
| $\mathbf{B_{3}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (4d) | Ta II |
| $\mathbf{B_{4}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (4d) | Ta II |
| $\mathbf{B_{5}}$ | = | $z_{3} \, \mathbf{a}_{1}+z_{3} \, \mathbf{a}_{2}$ | = | $c z_{3} \,\mathbf{\hat{z}}$ | (4e) | I I |
| $\mathbf{B_{6}}$ | = | $- z_{3} \, \mathbf{a}_{1}- z_{3} \, \mathbf{a}_{2}$ | = | $- c z_{3} \,\mathbf{\hat{z}}$ | (4e) | I I |
| $\mathbf{B_{7}}$ | = | $\left(y_{4} + z_{4}\right) \, \mathbf{a}_{1}+\left(x_{4} + z_{4}\right) \, \mathbf{a}_{2}+\left(x_{4} + y_{4}\right) \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}+a y_{4} \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (16k) | Se I |
| $\mathbf{B_{8}}$ | = | $- \left(y_{4} - z_{4}\right) \, \mathbf{a}_{1}- \left(x_{4} - z_{4}\right) \, \mathbf{a}_{2}- \left(x_{4} + y_{4}\right) \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}- a y_{4} \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (16k) | Se I |
| $\mathbf{B_{9}}$ | = | $\left(x_{4} + z_{4}\right) \, \mathbf{a}_{1}- \left(y_{4} - z_{4}\right) \, \mathbf{a}_{2}+\left(x_{4} - y_{4}\right) \, \mathbf{a}_{3}$ | = | $- a y_{4} \,\mathbf{\hat{x}}+a x_{4} \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (16k) | Se I |
| $\mathbf{B_{10}}$ | = | $- \left(x_{4} - z_{4}\right) \, \mathbf{a}_{1}+\left(y_{4} + z_{4}\right) \, \mathbf{a}_{2}- \left(x_{4} - y_{4}\right) \, \mathbf{a}_{3}$ | = | $a y_{4} \,\mathbf{\hat{x}}- a x_{4} \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (16k) | Se I |
| $\mathbf{B_{11}}$ | = | $\left(y_{4} - z_{4}\right) \, \mathbf{a}_{1}- \left(x_{4} + z_{4}\right) \, \mathbf{a}_{2}- \left(x_{4} - y_{4}\right) \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}+a y_{4} \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (16k) | Se I |
| $\mathbf{B_{12}}$ | = | $- \left(y_{4} + z_{4}\right) \, \mathbf{a}_{1}+\left(x_{4} - z_{4}\right) \, \mathbf{a}_{2}+\left(x_{4} - y_{4}\right) \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}- a y_{4} \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (16k) | Se I |
| $\mathbf{B_{13}}$ | = | $\left(x_{4} - z_{4}\right) \, \mathbf{a}_{1}+\left(y_{4} - z_{4}\right) \, \mathbf{a}_{2}+\left(x_{4} + y_{4}\right) \, \mathbf{a}_{3}$ | = | $a y_{4} \,\mathbf{\hat{x}}+a x_{4} \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (16k) | Se I |
| $\mathbf{B_{14}}$ | = | $- \left(x_{4} + z_{4}\right) \, \mathbf{a}_{1}- \left(y_{4} + z_{4}\right) \, \mathbf{a}_{2}- \left(x_{4} + y_{4}\right) \, \mathbf{a}_{3}$ | = | $- a y_{4} \,\mathbf{\hat{x}}- a x_{4} \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (16k) | Se I |
| $\mathbf{B_{15}}$ | = | $\left(y_{5} + z_{5}\right) \, \mathbf{a}_{1}+\left(x_{5} + z_{5}\right) \, \mathbf{a}_{2}+\left(x_{5} + y_{5}\right) \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}+a y_{5} \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (16k) | Se II |
| $\mathbf{B_{16}}$ | = | $- \left(y_{5} - z_{5}\right) \, \mathbf{a}_{1}- \left(x_{5} - z_{5}\right) \, \mathbf{a}_{2}- \left(x_{5} + y_{5}\right) \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}- a y_{5} \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (16k) | Se II |
| $\mathbf{B_{17}}$ | = | $\left(x_{5} + z_{5}\right) \, \mathbf{a}_{1}- \left(y_{5} - z_{5}\right) \, \mathbf{a}_{2}+\left(x_{5} - y_{5}\right) \, \mathbf{a}_{3}$ | = | $- a y_{5} \,\mathbf{\hat{x}}+a x_{5} \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (16k) | Se II |
| $\mathbf{B_{18}}$ | = | $- \left(x_{5} - z_{5}\right) \, \mathbf{a}_{1}+\left(y_{5} + z_{5}\right) \, \mathbf{a}_{2}- \left(x_{5} - y_{5}\right) \, \mathbf{a}_{3}$ | = | $a y_{5} \,\mathbf{\hat{x}}- a x_{5} \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (16k) | Se II |
| $\mathbf{B_{19}}$ | = | $\left(y_{5} - z_{5}\right) \, \mathbf{a}_{1}- \left(x_{5} + z_{5}\right) \, \mathbf{a}_{2}- \left(x_{5} - y_{5}\right) \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}+a y_{5} \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (16k) | Se II |
| $\mathbf{B_{20}}$ | = | $- \left(y_{5} + z_{5}\right) \, \mathbf{a}_{1}+\left(x_{5} - z_{5}\right) \, \mathbf{a}_{2}+\left(x_{5} - y_{5}\right) \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}- a y_{5} \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (16k) | Se II |
| $\mathbf{B_{21}}$ | = | $\left(x_{5} - z_{5}\right) \, \mathbf{a}_{1}+\left(y_{5} - z_{5}\right) \, \mathbf{a}_{2}+\left(x_{5} + y_{5}\right) \, \mathbf{a}_{3}$ | = | $a y_{5} \,\mathbf{\hat{x}}+a x_{5} \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (16k) | Se II |
| $\mathbf{B_{22}}$ | = | $- \left(x_{5} + z_{5}\right) \, \mathbf{a}_{1}- \left(y_{5} + z_{5}\right) \, \mathbf{a}_{2}- \left(x_{5} + y_{5}\right) \, \mathbf{a}_{3}$ | = | $- a y_{5} \,\mathbf{\hat{x}}- a x_{5} \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (16k) | Se II |
References
- P. Gressier, A. Meerschaut, L. Guemas, J. Rouxel, and P. Monceau, Characterization of the new series of quasi one-dimensional compounds(MX$_{4}$)$_{n}$Y (M = Nb, Ta; X =S, Se; Y =Br, I), J. Solid State Chem. 51, 141–151 (1984), doi:10.1016/0022-4596(84)90327-X.
- P. Gressier, L. Guemas, and A. Meerschaut, Preparation and structure of ditantalum iodide octaselenide, Ta$_{2}$ISe$_{8}$, Acta Crystallogr. Sect. B 38, 2877–2879 (1982), doi:10.1107/S0567740882010176.
Found in
- P. Villars and K. Cenzual, Pearson's Crystal Data – Crystal Structure Database for Inorganic Compounds (2013). ASM International.
Prototype Generator
aflow --proto=AB8C2_tI44_97_e_2k_cd --params=$a,c/a,z_{3},x_{4},y_{4},z_{4},x_{5},y_{5},z_{5}$