TaNiTe$_{2}$ Structure: ABC2_oP16_53_h_e_gh-001
| Prototype | NiTaTe$_{2}$ |
| AFLOW prototype label | ABC2_oP16_53_h_e_gh-001 |
| ICSD | 71063 |
| Pearson symbol | oP16 |
| Space group number | 53 |
| Space group symbol | $Pmna$ |
| AFLOW prototype command |
aflow --proto=ABC2_oP16_53_h_e_gh-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak x_{1}, \allowbreak y_{2}, \allowbreak y_{3}, \allowbreak z_{3}, \allowbreak y_{4}, \allowbreak z_{4}$ |
- Our original published version of this structure (Hicks, 2019) has incorrect lattice parameters. These are corrected here, and now show the layered structure of TaNiTe$_{2}$.
- The origin of the $y$-axis has been shifted by $b/2$ from that of (Tremel, 1991), moving the tantalum atoms from the (4f) Wyckoff position to (4e).
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $x_{1} \, \mathbf{a}_{1}$ | = | $a x_{1} \,\mathbf{\hat{x}}$ | (4e) | Ta I |
| $\mathbf{B_{2}}$ | = | $- \left(x_{1} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a \left(x_{1} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4e) | Ta I |
| $\mathbf{B_{3}}$ | = | $- x_{1} \, \mathbf{a}_{1}$ | = | $- a x_{1} \,\mathbf{\hat{x}}$ | (4e) | Ta I |
| $\mathbf{B_{4}}$ | = | $\left(x_{1} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a \left(x_{1} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4e) | Ta I |
| $\mathbf{B_{5}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+y_{2} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+b y_{2} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (4g) | Te I |
| $\mathbf{B_{6}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}- y_{2} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}- b y_{2} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (4g) | Te I |
| $\mathbf{B_{7}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}- y_{2} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}- b y_{2} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (4g) | Te I |
| $\mathbf{B_{8}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+y_{2} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+b y_{2} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (4g) | Te I |
| $\mathbf{B_{9}}$ | = | $y_{3} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $b y_{3} \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (4h) | Ni I |
| $\mathbf{B_{10}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- y_{3} \, \mathbf{a}_{2}+\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- b y_{3} \,\mathbf{\hat{y}}+c \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4h) | Ni I |
| $\mathbf{B_{11}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+y_{3} \, \mathbf{a}_{2}- \left(z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+b y_{3} \,\mathbf{\hat{y}}- c \left(z_{3} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4h) | Ni I |
| $\mathbf{B_{12}}$ | = | $- y_{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $- b y_{3} \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (4h) | Ni I |
| $\mathbf{B_{13}}$ | = | $y_{4} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $b y_{4} \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (4h) | Te II |
| $\mathbf{B_{14}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- y_{4} \, \mathbf{a}_{2}+\left(z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- b y_{4} \,\mathbf{\hat{y}}+c \left(z_{4} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4h) | Te II |
| $\mathbf{B_{15}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+y_{4} \, \mathbf{a}_{2}- \left(z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+b y_{4} \,\mathbf{\hat{y}}- c \left(z_{4} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4h) | Te II |
| $\mathbf{B_{16}}$ | = | $- y_{4} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $- b y_{4} \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (4h) | Te II |
References
- W. Tremel, Isolated and Condensed Ta$_{2}$Ni$_{2}$ Clusters in the Layered Tellurides Ta$_{2}$Ni$_{2}$Te$_{4}$ and Ta$_{2}$Ni$_{3}$Te$_{5}$ 30, 840–843 (1991), doi:10.1002/anie.199108401.
- D. Hicks, M. J. Mehl, E. Gossett, C. Toher, O. Levy, R. M. Hanson, G. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 2, Comput. Mater. Sci. 161, S1–S1011 (2019), doi:10.1016/j.commatsci.2018.10.043.
Found in
- P. Villars, Ta$_{2}$Ni$_{2}$Te$_{4}$ (TaNiTe$_{2}$) Crystal Structure (2016). PAULING FILE in: Inorganic Solid Phases, SpringerMaterials (online database), Springer, Heidelberg (ed.) SpringerMaterials.
Prototype Generator
aflow --proto=ABC2_oP16_53_h_e_gh --params=$a,b/a,c/a,x_{1},y_{2},y_{3},z_{3},y_{4},z_{4}$