NbCoTe$_{2}$ Structure: ABC2_oC32_64_f_d_ef-001
| Prototype | CoNbTe$_{2}$ |
| AFLOW prototype label | ABC2_oC32_64_f_d_ef-001 |
| ICSD | 71196 |
| CCDC | 1632099 |
| Pearson symbol | oC32 |
| Space group number | 64 |
| Space group symbol | $Cmce$ |
| AFLOW prototype command |
aflow --proto=ABC2_oC32_64_f_d_ef-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak x_{1}, \allowbreak y_{2}, \allowbreak y_{3}, \allowbreak z_{3}, \allowbreak y_{4}, \allowbreak z_{4}$ |
- (Tremel, 1991) does not explicitly list the atomic positions, only the distances between atoms in the crystal. Rather than converting these distances into Wyckoff coordinates we use the data from the ICSD entry.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $x_{1} \, \mathbf{a}_{1}+x_{1} \, \mathbf{a}_{2}$ | = | $a x_{1} \,\mathbf{\hat{x}}$ | (8d) | Nb I |
| $\mathbf{B_{2}}$ | = | $- \left(x_{1} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{1} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a \left(x_{1} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (8d) | Nb I |
| $\mathbf{B_{3}}$ | = | $- x_{1} \, \mathbf{a}_{1}- x_{1} \, \mathbf{a}_{2}$ | = | $- a x_{1} \,\mathbf{\hat{x}}$ | (8d) | Nb I |
| $\mathbf{B_{4}}$ | = | $\left(x_{1} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{1} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a \left(x_{1} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (8d) | Nb I |
| $\mathbf{B_{5}}$ | = | $- \left(y_{2} - \frac{1}{4}\right) \, \mathbf{a}_{1}+\left(y_{2} + \frac{1}{4}\right) \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+b y_{2} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (8e) | Te I |
| $\mathbf{B_{6}}$ | = | $\left(y_{2} + \frac{1}{4}\right) \, \mathbf{a}_{1}- \left(y_{2} - \frac{1}{4}\right) \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}- b y_{2} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (8e) | Te I |
| $\mathbf{B_{7}}$ | = | $\left(y_{2} + \frac{3}{4}\right) \, \mathbf{a}_{1}- \left(y_{2} - \frac{3}{4}\right) \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}- b y_{2} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (8e) | Te I |
| $\mathbf{B_{8}}$ | = | $- \left(y_{2} - \frac{3}{4}\right) \, \mathbf{a}_{1}+\left(y_{2} + \frac{3}{4}\right) \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+b y_{2} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (8e) | Te I |
| $\mathbf{B_{9}}$ | = | $- y_{3} \, \mathbf{a}_{1}+y_{3} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $b y_{3} \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (8f) | Co I |
| $\mathbf{B_{10}}$ | = | $\left(y_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- b y_{3} \,\mathbf{\hat{y}}+c \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8f) | Co I |
| $\mathbf{B_{11}}$ | = | $- \left(y_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+b y_{3} \,\mathbf{\hat{y}}- c \left(z_{3} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8f) | Co I |
| $\mathbf{B_{12}}$ | = | $y_{3} \, \mathbf{a}_{1}- y_{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $- b y_{3} \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (8f) | Co I |
| $\mathbf{B_{13}}$ | = | $- y_{4} \, \mathbf{a}_{1}+y_{4} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $b y_{4} \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (8f) | Te II |
| $\mathbf{B_{14}}$ | = | $\left(y_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{4} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- b y_{4} \,\mathbf{\hat{y}}+c \left(z_{4} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8f) | Te II |
| $\mathbf{B_{15}}$ | = | $- \left(y_{4} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+b y_{4} \,\mathbf{\hat{y}}- c \left(z_{4} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8f) | Te II |
| $\mathbf{B_{16}}$ | = | $y_{4} \, \mathbf{a}_{1}- y_{4} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $- b y_{4} \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (8f) | Te II |
References
- W. Tremel, Isolated and condensed M$_{2}$Co$_{2}$ clusters (M = Nb, Ta) in the layered tellurides Nb$_{2}$Co$_{2}$Te$_{4}$ and TaCo$_{2}$Te$_{2}$, J. Chem. Soc., Chem. Commun. pp. 1405–1407 (1991), doi:10.1039/C39910001405.
Found in
- W. Tremel, TaNi$_{2}$Te$_{2}$, A Novel Layered Telluride, and TaCo$_{2}$Te$_{2}$, a Structural Variant with Peierls Distortion, Angew. Chem. Int. Ed. 31, 217–220 (1992), doi:10.1002/anie.199202171.
First cited in
- N. Anderson, M. J. Mehl, H. Eckert, S. Divilov, X. Campilongo, S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 5. Submitted to Computational Materials Science (2026).
Geometry files
Prototype Generator
aflow --proto=ABC2_oC32_64_f_d_ef --params=$a,b/a,c/a,x_{1},y_{2},y_{3},z_{3},y_{4},z_{4}$