Ta$_{3}$S$_{2}$ Structure: A2B3_oC40_39_2d_2c2d-001
| Prototype | S$_{2}$Ta$_{3}$ |
| AFLOW prototype label | A2B3_oC40_39_2d_2c2d-001 |
| ICSD | 71143 |
| Pearson symbol | oC40 |
| Space group number | 39 |
| Space group symbol | $Aem2$ |
| AFLOW prototype command |
aflow --proto=A2B3_oC40_39_2d_2c2d-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak x_{1}, \allowbreak z_{1}, \allowbreak x_{2}, \allowbreak z_{2}, \allowbreak x_{3}, \allowbreak y_{3}, \allowbreak z_{3}, \allowbreak x_{4}, \allowbreak y_{4}, \allowbreak z_{4}, \allowbreak x_{5}, \allowbreak y_{5}, \allowbreak z_{5}, \allowbreak x_{6}, \allowbreak y_{6}, \allowbreak z_{6}$ |
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&\frac{1}{2}b \,\mathbf{\hat{y}}- \frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}b \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $x_{1} \, \mathbf{a}_{1}- \left(z_{1} - \frac{1}{4}\right) \, \mathbf{a}_{2}+\left(z_{1} + \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $a x_{1} \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{1} \,\mathbf{\hat{z}}$ | (4c) | Ta I |
| $\mathbf{B_{2}}$ | = | $- x_{1} \, \mathbf{a}_{1}- \left(z_{1} - \frac{3}{4}\right) \, \mathbf{a}_{2}+\left(z_{1} + \frac{3}{4}\right) \, \mathbf{a}_{3}$ | = | $- a x_{1} \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}+c z_{1} \,\mathbf{\hat{z}}$ | (4c) | Ta I |
| $\mathbf{B_{3}}$ | = | $x_{2} \, \mathbf{a}_{1}- \left(z_{2} - \frac{1}{4}\right) \, \mathbf{a}_{2}+\left(z_{2} + \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $a x_{2} \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (4c) | Ta II |
| $\mathbf{B_{4}}$ | = | $- x_{2} \, \mathbf{a}_{1}- \left(z_{2} - \frac{3}{4}\right) \, \mathbf{a}_{2}+\left(z_{2} + \frac{3}{4}\right) \, \mathbf{a}_{3}$ | = | $- a x_{2} \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (4c) | Ta II |
| $\mathbf{B_{5}}$ | = | $x_{3} \, \mathbf{a}_{1}+\left(y_{3} - z_{3}\right) \, \mathbf{a}_{2}+\left(y_{3} + z_{3}\right) \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}+b y_{3} \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (8d) | S I |
| $\mathbf{B_{6}}$ | = | $- x_{3} \, \mathbf{a}_{1}- \left(y_{3} + z_{3}\right) \, \mathbf{a}_{2}- \left(y_{3} - z_{3}\right) \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}- b y_{3} \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (8d) | S I |
| $\mathbf{B_{7}}$ | = | $x_{3} \, \mathbf{a}_{1}- \left(y_{3} + z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(- y_{3} + z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}- b \left(y_{3} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (8d) | S I |
| $\mathbf{B_{8}}$ | = | $- x_{3} \, \mathbf{a}_{1}+\left(y_{3} - z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(y_{3} + z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}+b \left(y_{3} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (8d) | S I |
| $\mathbf{B_{9}}$ | = | $x_{4} \, \mathbf{a}_{1}+\left(y_{4} - z_{4}\right) \, \mathbf{a}_{2}+\left(y_{4} + z_{4}\right) \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}+b y_{4} \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (8d) | S II |
| $\mathbf{B_{10}}$ | = | $- x_{4} \, \mathbf{a}_{1}- \left(y_{4} + z_{4}\right) \, \mathbf{a}_{2}- \left(y_{4} - z_{4}\right) \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}- b y_{4} \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (8d) | S II |
| $\mathbf{B_{11}}$ | = | $x_{4} \, \mathbf{a}_{1}- \left(y_{4} + z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(- y_{4} + z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}- b \left(y_{4} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (8d) | S II |
| $\mathbf{B_{12}}$ | = | $- x_{4} \, \mathbf{a}_{1}+\left(y_{4} - z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(y_{4} + z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}+b \left(y_{4} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (8d) | S II |
| $\mathbf{B_{13}}$ | = | $x_{5} \, \mathbf{a}_{1}+\left(y_{5} - z_{5}\right) \, \mathbf{a}_{2}+\left(y_{5} + z_{5}\right) \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}+b y_{5} \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (8d) | Ta III |
| $\mathbf{B_{14}}$ | = | $- x_{5} \, \mathbf{a}_{1}- \left(y_{5} + z_{5}\right) \, \mathbf{a}_{2}- \left(y_{5} - z_{5}\right) \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}- b y_{5} \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (8d) | Ta III |
| $\mathbf{B_{15}}$ | = | $x_{5} \, \mathbf{a}_{1}- \left(y_{5} + z_{5} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(- y_{5} + z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}- b \left(y_{5} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (8d) | Ta III |
| $\mathbf{B_{16}}$ | = | $- x_{5} \, \mathbf{a}_{1}+\left(y_{5} - z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(y_{5} + z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}+b \left(y_{5} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (8d) | Ta III |
| $\mathbf{B_{17}}$ | = | $x_{6} \, \mathbf{a}_{1}+\left(y_{6} - z_{6}\right) \, \mathbf{a}_{2}+\left(y_{6} + z_{6}\right) \, \mathbf{a}_{3}$ | = | $a x_{6} \,\mathbf{\hat{x}}+b y_{6} \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (8d) | Ta IV |
| $\mathbf{B_{18}}$ | = | $- x_{6} \, \mathbf{a}_{1}- \left(y_{6} + z_{6}\right) \, \mathbf{a}_{2}- \left(y_{6} - z_{6}\right) \, \mathbf{a}_{3}$ | = | $- a x_{6} \,\mathbf{\hat{x}}- b y_{6} \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (8d) | Ta IV |
| $\mathbf{B_{19}}$ | = | $x_{6} \, \mathbf{a}_{1}- \left(y_{6} + z_{6} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(- y_{6} + z_{6} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{6} \,\mathbf{\hat{x}}- b \left(y_{6} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (8d) | Ta IV |
| $\mathbf{B_{20}}$ | = | $- x_{6} \, \mathbf{a}_{1}+\left(y_{6} - z_{6} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(y_{6} + z_{6} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{6} \,\mathbf{\hat{x}}+b \left(y_{6} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (8d) | Ta IV |
References
- S. J. Kim, K. S. Nanjundaswamy, and T. Hughbanks, Single-crystal structure of tantalum sulfide (Ta$_{3}$S$_{2}$). Structure and bonding in the Ta$_{6}$S$_{n}$ (n = 1,3,4,5?) pentagonal-antiprismatic chain compounds, Inorg. Chem. 30, 159–164 (1991), doi:10.1021/ic00002a004.
Found in
- P. Villars and K. Cenzual, Pearson's Crystal Data – Crystal Structure Database for Inorganic Compounds (2013). ASM International.
Prototype Generator
aflow --proto=A2B3_oC40_39_2d_2c2d --params=$a,b/a,c/a,x_{1},z_{1},x_{2},z_{2},x_{3},y_{3},z_{3},x_{4},y_{4},z_{4},x_{5},y_{5},z_{5},x_{6},y_{6},z_{6}$