Nb$_{7}$Ru$_{6}$B$_{8}$ Structure: A8B7C6_hP21_175_ck_aj_k-001
| Prototype | B$_{8}$Nb$_{7}$Ru$_{6}$ |
| AFLOW prototype label | A8B7C6_hP21_175_ck_aj_k-001 |
| ICSD | 263041 |
| Pearson symbol | hP21 |
| Space group number | 175 |
| Space group symbol | $P6/m$ |
| AFLOW prototype command |
aflow --proto=A8B7C6_hP21_175_ck_aj_k-001
--params=$a, \allowbreak c/a, \allowbreak x_{3}, \allowbreak y_{3}, \allowbreak x_{4}, \allowbreak y_{4}, \allowbreak x_{5}, \allowbreak y_{5}$ |
Other compounds with this structure
Ta$_{7}$Ru$_{6}$B$_{8}$
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (1a) | Nb I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}$ | (2c) | B I |
| $\mathbf{B_{3}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}$ | (2c) | B I |
| $\mathbf{B_{4}}$ | = | $x_{3} \, \mathbf{a}_{1}+y_{3} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \left(x_{3} + y_{3}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \left(x_{3} - y_{3}\right) \,\mathbf{\hat{y}}$ | (6j) | Nb II |
| $\mathbf{B_{5}}$ | = | $- y_{3} \, \mathbf{a}_{1}+\left(x_{3} - y_{3}\right) \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \left(x_{3} - 2 y_{3}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{3} \,\mathbf{\hat{y}}$ | (6j) | Nb II |
| $\mathbf{B_{6}}$ | = | $- \left(x_{3} - y_{3}\right) \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}$ | = | $- \frac{1}{2}a \left(2 x_{3} - y_{3}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a y_{3} \,\mathbf{\hat{y}}$ | (6j) | Nb II |
| $\mathbf{B_{7}}$ | = | $- x_{3} \, \mathbf{a}_{1}- y_{3} \, \mathbf{a}_{2}$ | = | $- \frac{1}{2}a \left(x_{3} + y_{3}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \left(x_{3} - y_{3}\right) \,\mathbf{\hat{y}}$ | (6j) | Nb II |
| $\mathbf{B_{8}}$ | = | $y_{3} \, \mathbf{a}_{1}- \left(x_{3} - y_{3}\right) \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \left(- x_{3} + 2 y_{3}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a x_{3} \,\mathbf{\hat{y}}$ | (6j) | Nb II |
| $\mathbf{B_{9}}$ | = | $\left(x_{3} - y_{3}\right) \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \left(2 x_{3} - y_{3}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a y_{3} \,\mathbf{\hat{y}}$ | (6j) | Nb II |
| $\mathbf{B_{10}}$ | = | $x_{4} \, \mathbf{a}_{1}+y_{4} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{4} + y_{4}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \left(x_{4} - y_{4}\right) \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (6k) | B II |
| $\mathbf{B_{11}}$ | = | $- y_{4} \, \mathbf{a}_{1}+\left(x_{4} - y_{4}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{4} - 2 y_{4}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{4} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (6k) | B II |
| $\mathbf{B_{12}}$ | = | $- \left(x_{4} - y_{4}\right) \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(2 x_{4} - y_{4}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a y_{4} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (6k) | B II |
| $\mathbf{B_{13}}$ | = | $- x_{4} \, \mathbf{a}_{1}- y_{4} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{4} + y_{4}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \left(x_{4} - y_{4}\right) \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (6k) | B II |
| $\mathbf{B_{14}}$ | = | $y_{4} \, \mathbf{a}_{1}- \left(x_{4} - y_{4}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(- x_{4} + 2 y_{4}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a x_{4} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (6k) | B II |
| $\mathbf{B_{15}}$ | = | $\left(x_{4} - y_{4}\right) \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(2 x_{4} - y_{4}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a y_{4} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (6k) | B II |
| $\mathbf{B_{16}}$ | = | $x_{5} \, \mathbf{a}_{1}+y_{5} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{5} + y_{5}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \left(x_{5} - y_{5}\right) \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (6k) | Ru I |
| $\mathbf{B_{17}}$ | = | $- y_{5} \, \mathbf{a}_{1}+\left(x_{5} - y_{5}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{5} - 2 y_{5}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{5} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (6k) | Ru I |
| $\mathbf{B_{18}}$ | = | $- \left(x_{5} - y_{5}\right) \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(2 x_{5} - y_{5}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a y_{5} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (6k) | Ru I |
| $\mathbf{B_{19}}$ | = | $- x_{5} \, \mathbf{a}_{1}- y_{5} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{5} + y_{5}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \left(x_{5} - y_{5}\right) \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (6k) | Ru I |
| $\mathbf{B_{20}}$ | = | $y_{5} \, \mathbf{a}_{1}- \left(x_{5} - y_{5}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(- x_{5} + 2 y_{5}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a x_{5} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (6k) | Ru I |
| $\mathbf{B_{21}}$ | = | $\left(x_{5} - y_{5}\right) \, \mathbf{a}_{1}+x_{5} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(2 x_{5} - y_{5}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a y_{5} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (6k) | Ru I |
References
- Q. Zheng, M. Kohout, R. Gumeniuk, N. Abramchuk, H. Borrmann, Y. Prots, U. Burkhardt, W. Schnelle, L. Akselrud, H. Gu, A. Leithe-Jasper, and Y. Grin, TM$_{7}$TM'$_{6}$B$_{8}$ (TM = Ta, Nb; TM' = Ru, Rh, Ir): New Compounds with [B$_{6}$] Ring Polyanions, Inorg. Chem. 51, 7492–7483 (2012), doi:10.1021/ic201978n.
Found in
- P. Villars and K. Cenzual, Pearson's Crystal Data – Crystal Structure Database for Inorganic Compounds (2013). ASM International.
Prototype Generator
aflow --proto=A8B7C6_hP21_175_ck_aj_k --params=$a,c/a,x_{3},y_{3},x_{4},y_{4},x_{5},y_{5}$