Ta$_{2}$NiS$_{5}$ Structure: AB5C2_oC32_63_c_c2f_f-004
| Prototype | NiS$_{5}$Ta$_{2}$ |
| AFLOW prototype label | AB5C2_oC32_63_c_c2f_f-004 |
| ICSD | 61147 |
| Pearson symbol | oC32 |
| Space group number | 63 |
| Space group symbol | $Cmcm$ |
| AFLOW prototype command |
aflow --proto=AB5C2_oC32_63_c_c2f_f-004
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak y_{1}, \allowbreak y_{2}, \allowbreak y_{3}, \allowbreak z_{3}, \allowbreak y_{4}, \allowbreak z_{4}, \allowbreak y_{5}, \allowbreak z_{5}$ |
Other compounds with this structure
Ta$_{2}$NiSe$_{5}$ (above 328K)
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $- y_{1} \, \mathbf{a}_{1}+y_{1} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $b y_{1} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (4c) | Ni I |
| $\mathbf{B_{2}}$ | = | $y_{1} \, \mathbf{a}_{1}- y_{1} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $- b y_{1} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (4c) | Ni I |
| $\mathbf{B_{3}}$ | = | $- y_{2} \, \mathbf{a}_{1}+y_{2} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $b y_{2} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (4c) | S I |
| $\mathbf{B_{4}}$ | = | $y_{2} \, \mathbf{a}_{1}- y_{2} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $- b y_{2} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (4c) | S I |
| $\mathbf{B_{5}}$ | = | $- y_{3} \, \mathbf{a}_{1}+y_{3} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $b y_{3} \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (8f) | S II |
| $\mathbf{B_{6}}$ | = | $y_{3} \, \mathbf{a}_{1}- y_{3} \, \mathbf{a}_{2}+\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- b y_{3} \,\mathbf{\hat{y}}+c \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8f) | S II |
| $\mathbf{B_{7}}$ | = | $- y_{3} \, \mathbf{a}_{1}+y_{3} \, \mathbf{a}_{2}- \left(z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $b y_{3} \,\mathbf{\hat{y}}- c \left(z_{3} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8f) | S II |
| $\mathbf{B_{8}}$ | = | $y_{3} \, \mathbf{a}_{1}- y_{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $- b y_{3} \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (8f) | S II |
| $\mathbf{B_{9}}$ | = | $- y_{4} \, \mathbf{a}_{1}+y_{4} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $b y_{4} \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (8f) | S III |
| $\mathbf{B_{10}}$ | = | $y_{4} \, \mathbf{a}_{1}- y_{4} \, \mathbf{a}_{2}+\left(z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- b y_{4} \,\mathbf{\hat{y}}+c \left(z_{4} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8f) | S III |
| $\mathbf{B_{11}}$ | = | $- y_{4} \, \mathbf{a}_{1}+y_{4} \, \mathbf{a}_{2}- \left(z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $b y_{4} \,\mathbf{\hat{y}}- c \left(z_{4} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8f) | S III |
| $\mathbf{B_{12}}$ | = | $y_{4} \, \mathbf{a}_{1}- y_{4} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $- b y_{4} \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (8f) | S III |
| $\mathbf{B_{13}}$ | = | $- y_{5} \, \mathbf{a}_{1}+y_{5} \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $b y_{5} \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (8f) | Ta I |
| $\mathbf{B_{14}}$ | = | $y_{5} \, \mathbf{a}_{1}- y_{5} \, \mathbf{a}_{2}+\left(z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- b y_{5} \,\mathbf{\hat{y}}+c \left(z_{5} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8f) | Ta I |
| $\mathbf{B_{15}}$ | = | $- y_{5} \, \mathbf{a}_{1}+y_{5} \, \mathbf{a}_{2}- \left(z_{5} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $b y_{5} \,\mathbf{\hat{y}}- c \left(z_{5} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8f) | Ta I |
| $\mathbf{B_{16}}$ | = | $y_{5} \, \mathbf{a}_{1}- y_{5} \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ | = | $- b y_{5} \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (8f) | Ta I |
References
- S. A. Sunshine and J. A. Ibers, Structure and physical properties of the new layered ternary chalcogenides tantalum nickel sulfide (Ta$_{2}$NiS$_{5}$) and tantalum nickel selenide (Ta$_{2}$NiSe$_{5}$)Ta$_{2}$NiS$_{5}$, Inorg. Chem. 24, 3611–3614 (1985), doi:10.1021/ic00216a027.
Found in
- F. J. D. Salvo, C. H. Chen, R. M. Fleming, J. V. Waszczak, R. G. Dunn, S. A. Sunshine, and J. A. Ibers, Physical and structural properties of the new layered compounds Ta$_{2}$NiS$_{5}$ and Ta$_{2}$NiSe5, J. Less-Common Met. 116, 51–61 (1986), doi:10.1016/0022-5088(86)90216-X.
Prototype Generator
aflow --proto=AB5C2_oC32_63_c_c2f_f --params=$a,b/a,c/a,y_{1},y_{2},y_{3},z_{3},y_{4},z_{4},y_{5},z_{5}$