MoP$_{3}$SiO$_{11}$ (Rhombohedral Model) Structure: AB11C3D_hR64_167_c_be3f_f_c-001
| Prototype | MoO$_{11}$P$_{3}$Si |
| AFLOW prototype label | AB11C3D_hR64_167_c_be3f_f_c-001 |
| ICSD | 45564 |
| Pearson symbol | hR64 |
| Space group number | 167 |
| Space group symbol | $R\overline{3}c$ |
| AFLOW prototype command |
aflow --proto=AB11C3D_hR64_167_c_be3f_f_c-001
--params=$a, \allowbreak c/a, \allowbreak x_{2}, \allowbreak x_{3}, \allowbreak x_{4}, \allowbreak x_{5}, \allowbreak y_{5}, \allowbreak z_{5}, \allowbreak x_{6}, \allowbreak y_{6}, \allowbreak z_{6}, \allowbreak x_{7}, \allowbreak y_{7}, \allowbreak z_{7}, \allowbreak x_{8}, \allowbreak y_{8}, \allowbreak z_{8}$ |
- (Leclaire, 1987) originally proposed that MoP$_{3}$SiO$_{11}$ was in a monoclinic structure. Later, (Badrtdinov, 2021) placed the compound in the rhombohedral $R\overline{3}c$ #167 space group as shown here. When we allow a 0.1Å uncertainty in the atomic positions the monoclinic structure reduces to the rhombohedral structure. Given this ambiguity we retain both structures in the library.
- (Badrtdinov, 2021) place the O-I atom in this structure at the (2a) Wyckoff position, however the coordinates they give are for the (2b) site. This makes the oxygen part of two PO$_{4}$ tetrahedra, rather than leaving it isolated, so we prefer the (2b) site. The (2b) site can also be derived from the monoclinic structure.
- Hexagonal settings of this structure can be obtained with the option
--hex.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{\sqrt{3}}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2b) | O I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \,\mathbf{\hat{z}}$ | (2b) | O I |
| $\mathbf{B_{3}}$ | = | $x_{2} \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}+x_{2} \, \mathbf{a}_{3}$ | = | $c x_{2} \,\mathbf{\hat{z}}$ | (4c) | Mo I |
| $\mathbf{B_{4}}$ | = | $- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- c \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | Mo I |
| $\mathbf{B_{5}}$ | = | $- x_{2} \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}- x_{2} \, \mathbf{a}_{3}$ | = | $- c x_{2} \,\mathbf{\hat{z}}$ | (4c) | Mo I |
| $\mathbf{B_{6}}$ | = | $\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $c \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | Mo I |
| $\mathbf{B_{7}}$ | = | $x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $c x_{3} \,\mathbf{\hat{z}}$ | (4c) | Si I |
| $\mathbf{B_{8}}$ | = | $- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- c \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | Si I |
| $\mathbf{B_{9}}$ | = | $- x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ | = | $- c x_{3} \,\mathbf{\hat{z}}$ | (4c) | Si I |
| $\mathbf{B_{10}}$ | = | $\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $c \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | Si I |
| $\mathbf{B_{11}}$ | = | $x_{4} \, \mathbf{a}_{1}- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{8}a \left(4 x_{4} - 1\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{8}a \left(4 x_{4} - 1\right) \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (6e) | O II |
| $\mathbf{B_{12}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{8}a \left(4 x_{4} - 1\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{8}a \left(4 x_{4} - 1\right) \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (6e) | O II |
| $\mathbf{B_{13}}$ | = | $- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+x_{4} \, \mathbf{a}_{3}$ | = | $- a \left(x_{4} - \frac{1}{4}\right) \,\mathbf{\hat{x}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (6e) | O II |
| $\mathbf{B_{14}}$ | = | $- x_{4} \, \mathbf{a}_{1}+\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $- \frac{1}{8}a \left(4 x_{4} + 3\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{24}a \left(12 x_{4} + 1\right) \,\mathbf{\hat{y}}+\frac{5}{12}c \,\mathbf{\hat{z}}$ | (6e) | O II |
| $\mathbf{B_{15}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}+\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \frac{1}{8}a \left(4 x_{4} - 1\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{24}a \left(12 x_{4} + 5\right) \,\mathbf{\hat{y}}+\frac{5}{12}c \,\mathbf{\hat{z}}$ | (6e) | O II |
| $\mathbf{B_{16}}$ | = | $\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- x_{4} \, \mathbf{a}_{3}$ | = | $a \left(x_{4} + \frac{1}{4}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{5}{12}c \,\mathbf{\hat{z}}$ | (6e) | O II |
| $\mathbf{B_{17}}$ | = | $x_{5} \, \mathbf{a}_{1}+y_{5} \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{5} - z_{5}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{5} - 2 y_{5} + z_{5}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(x_{5} + y_{5} + z_{5}\right) \,\mathbf{\hat{z}}$ | (12f) | O III |
| $\mathbf{B_{18}}$ | = | $z_{5} \, \mathbf{a}_{1}+x_{5} \, \mathbf{a}_{2}+y_{5} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(y_{5} - z_{5}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(2 x_{5} - y_{5} - z_{5}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(x_{5} + y_{5} + z_{5}\right) \,\mathbf{\hat{z}}$ | (12f) | O III |
| $\mathbf{B_{19}}$ | = | $y_{5} \, \mathbf{a}_{1}+z_{5} \, \mathbf{a}_{2}+x_{5} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{5} - y_{5}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{5} + y_{5} - 2 z_{5}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(x_{5} + y_{5} + z_{5}\right) \,\mathbf{\hat{z}}$ | (12f) | O III |
| $\mathbf{B_{20}}$ | = | $- \left(z_{5} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{5} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{5} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{5} - z_{5}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{5} - 2 y_{5} + z_{5}\right) \,\mathbf{\hat{y}}- \frac{1}{6}c \left(2 x_{5} + 2 y_{5} + 2 z_{5} - 3\right) \,\mathbf{\hat{z}}$ | (12f) | O III |
| $\mathbf{B_{21}}$ | = | $- \left(y_{5} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{5} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{5} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(y_{5} - z_{5}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(2 x_{5} - y_{5} - z_{5}\right) \,\mathbf{\hat{y}}- \frac{1}{6}c \left(2 x_{5} + 2 y_{5} + 2 z_{5} - 3\right) \,\mathbf{\hat{z}}$ | (12f) | O III |
| $\mathbf{B_{22}}$ | = | $- \left(x_{5} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(z_{5} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(y_{5} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{5} - y_{5}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{5} + y_{5} - 2 z_{5}\right) \,\mathbf{\hat{y}}- \frac{1}{6}c \left(2 x_{5} + 2 y_{5} + 2 z_{5} - 3\right) \,\mathbf{\hat{z}}$ | (12f) | O III |
| $\mathbf{B_{23}}$ | = | $- x_{5} \, \mathbf{a}_{1}- y_{5} \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{5} - z_{5}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{5} - 2 y_{5} + z_{5}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(x_{5} + y_{5} + z_{5}\right) \,\mathbf{\hat{z}}$ | (12f) | O III |
| $\mathbf{B_{24}}$ | = | $- z_{5} \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{2}- y_{5} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(y_{5} - z_{5}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(2 x_{5} - y_{5} - z_{5}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(x_{5} + y_{5} + z_{5}\right) \,\mathbf{\hat{z}}$ | (12f) | O III |
| $\mathbf{B_{25}}$ | = | $- y_{5} \, \mathbf{a}_{1}- z_{5} \, \mathbf{a}_{2}- x_{5} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{5} - y_{5}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{5} + y_{5} - 2 z_{5}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(x_{5} + y_{5} + z_{5}\right) \,\mathbf{\hat{z}}$ | (12f) | O III |
| $\mathbf{B_{26}}$ | = | $\left(z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{5} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{5} - z_{5}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{5} - 2 y_{5} + z_{5}\right) \,\mathbf{\hat{y}}+\frac{1}{6}c \left(2 x_{5} + 2 y_{5} + 2 z_{5} + 3\right) \,\mathbf{\hat{z}}$ | (12f) | O III |
| $\mathbf{B_{27}}$ | = | $\left(y_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{5} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(y_{5} - z_{5}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(2 x_{5} - y_{5} - z_{5}\right) \,\mathbf{\hat{y}}+\frac{1}{6}c \left(2 x_{5} + 2 y_{5} + 2 z_{5} + 3\right) \,\mathbf{\hat{z}}$ | (12f) | O III |
| $\mathbf{B_{28}}$ | = | $\left(x_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(y_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{5} - y_{5}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{5} + y_{5} - 2 z_{5}\right) \,\mathbf{\hat{y}}+\frac{1}{6}c \left(2 x_{5} + 2 y_{5} + 2 z_{5} + 3\right) \,\mathbf{\hat{z}}$ | (12f) | O III |
| $\mathbf{B_{29}}$ | = | $x_{6} \, \mathbf{a}_{1}+y_{6} \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{6} - z_{6}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{6} - 2 y_{6} + z_{6}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(x_{6} + y_{6} + z_{6}\right) \,\mathbf{\hat{z}}$ | (12f) | O IV |
| $\mathbf{B_{30}}$ | = | $z_{6} \, \mathbf{a}_{1}+x_{6} \, \mathbf{a}_{2}+y_{6} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(y_{6} - z_{6}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(2 x_{6} - y_{6} - z_{6}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(x_{6} + y_{6} + z_{6}\right) \,\mathbf{\hat{z}}$ | (12f) | O IV |
| $\mathbf{B_{31}}$ | = | $y_{6} \, \mathbf{a}_{1}+z_{6} \, \mathbf{a}_{2}+x_{6} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{6} - y_{6}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{6} + y_{6} - 2 z_{6}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(x_{6} + y_{6} + z_{6}\right) \,\mathbf{\hat{z}}$ | (12f) | O IV |
| $\mathbf{B_{32}}$ | = | $- \left(z_{6} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{6} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{6} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{6} - z_{6}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{6} - 2 y_{6} + z_{6}\right) \,\mathbf{\hat{y}}- \frac{1}{6}c \left(2 x_{6} + 2 y_{6} + 2 z_{6} - 3\right) \,\mathbf{\hat{z}}$ | (12f) | O IV |
| $\mathbf{B_{33}}$ | = | $- \left(y_{6} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{6} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{6} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(y_{6} - z_{6}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(2 x_{6} - y_{6} - z_{6}\right) \,\mathbf{\hat{y}}- \frac{1}{6}c \left(2 x_{6} + 2 y_{6} + 2 z_{6} - 3\right) \,\mathbf{\hat{z}}$ | (12f) | O IV |
| $\mathbf{B_{34}}$ | = | $- \left(x_{6} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(z_{6} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(y_{6} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{6} - y_{6}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{6} + y_{6} - 2 z_{6}\right) \,\mathbf{\hat{y}}- \frac{1}{6}c \left(2 x_{6} + 2 y_{6} + 2 z_{6} - 3\right) \,\mathbf{\hat{z}}$ | (12f) | O IV |
| $\mathbf{B_{35}}$ | = | $- x_{6} \, \mathbf{a}_{1}- y_{6} \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{6} - z_{6}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{6} - 2 y_{6} + z_{6}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(x_{6} + y_{6} + z_{6}\right) \,\mathbf{\hat{z}}$ | (12f) | O IV |
| $\mathbf{B_{36}}$ | = | $- z_{6} \, \mathbf{a}_{1}- x_{6} \, \mathbf{a}_{2}- y_{6} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(y_{6} - z_{6}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(2 x_{6} - y_{6} - z_{6}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(x_{6} + y_{6} + z_{6}\right) \,\mathbf{\hat{z}}$ | (12f) | O IV |
| $\mathbf{B_{37}}$ | = | $- y_{6} \, \mathbf{a}_{1}- z_{6} \, \mathbf{a}_{2}- x_{6} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{6} - y_{6}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{6} + y_{6} - 2 z_{6}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(x_{6} + y_{6} + z_{6}\right) \,\mathbf{\hat{z}}$ | (12f) | O IV |
| $\mathbf{B_{38}}$ | = | $\left(z_{6} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{6} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{6} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{6} - z_{6}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{6} - 2 y_{6} + z_{6}\right) \,\mathbf{\hat{y}}+\frac{1}{6}c \left(2 x_{6} + 2 y_{6} + 2 z_{6} + 3\right) \,\mathbf{\hat{z}}$ | (12f) | O IV |
| $\mathbf{B_{39}}$ | = | $\left(y_{6} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{6} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{6} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(y_{6} - z_{6}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(2 x_{6} - y_{6} - z_{6}\right) \,\mathbf{\hat{y}}+\frac{1}{6}c \left(2 x_{6} + 2 y_{6} + 2 z_{6} + 3\right) \,\mathbf{\hat{z}}$ | (12f) | O IV |
| $\mathbf{B_{40}}$ | = | $\left(x_{6} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(z_{6} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(y_{6} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{6} - y_{6}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{6} + y_{6} - 2 z_{6}\right) \,\mathbf{\hat{y}}+\frac{1}{6}c \left(2 x_{6} + 2 y_{6} + 2 z_{6} + 3\right) \,\mathbf{\hat{z}}$ | (12f) | O IV |
| $\mathbf{B_{41}}$ | = | $x_{7} \, \mathbf{a}_{1}+y_{7} \, \mathbf{a}_{2}+z_{7} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{7} - z_{7}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{7} - 2 y_{7} + z_{7}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(x_{7} + y_{7} + z_{7}\right) \,\mathbf{\hat{z}}$ | (12f) | O V |
| $\mathbf{B_{42}}$ | = | $z_{7} \, \mathbf{a}_{1}+x_{7} \, \mathbf{a}_{2}+y_{7} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(y_{7} - z_{7}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(2 x_{7} - y_{7} - z_{7}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(x_{7} + y_{7} + z_{7}\right) \,\mathbf{\hat{z}}$ | (12f) | O V |
| $\mathbf{B_{43}}$ | = | $y_{7} \, \mathbf{a}_{1}+z_{7} \, \mathbf{a}_{2}+x_{7} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{7} - y_{7}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{7} + y_{7} - 2 z_{7}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(x_{7} + y_{7} + z_{7}\right) \,\mathbf{\hat{z}}$ | (12f) | O V |
| $\mathbf{B_{44}}$ | = | $- \left(z_{7} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{7} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{7} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{7} - z_{7}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{7} - 2 y_{7} + z_{7}\right) \,\mathbf{\hat{y}}- \frac{1}{6}c \left(2 x_{7} + 2 y_{7} + 2 z_{7} - 3\right) \,\mathbf{\hat{z}}$ | (12f) | O V |
| $\mathbf{B_{45}}$ | = | $- \left(y_{7} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{7} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{7} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(y_{7} - z_{7}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(2 x_{7} - y_{7} - z_{7}\right) \,\mathbf{\hat{y}}- \frac{1}{6}c \left(2 x_{7} + 2 y_{7} + 2 z_{7} - 3\right) \,\mathbf{\hat{z}}$ | (12f) | O V |
| $\mathbf{B_{46}}$ | = | $- \left(x_{7} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(z_{7} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(y_{7} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{7} - y_{7}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{7} + y_{7} - 2 z_{7}\right) \,\mathbf{\hat{y}}- \frac{1}{6}c \left(2 x_{7} + 2 y_{7} + 2 z_{7} - 3\right) \,\mathbf{\hat{z}}$ | (12f) | O V |
| $\mathbf{B_{47}}$ | = | $- x_{7} \, \mathbf{a}_{1}- y_{7} \, \mathbf{a}_{2}- z_{7} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{7} - z_{7}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{7} - 2 y_{7} + z_{7}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(x_{7} + y_{7} + z_{7}\right) \,\mathbf{\hat{z}}$ | (12f) | O V |
| $\mathbf{B_{48}}$ | = | $- z_{7} \, \mathbf{a}_{1}- x_{7} \, \mathbf{a}_{2}- y_{7} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(y_{7} - z_{7}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(2 x_{7} - y_{7} - z_{7}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(x_{7} + y_{7} + z_{7}\right) \,\mathbf{\hat{z}}$ | (12f) | O V |
| $\mathbf{B_{49}}$ | = | $- y_{7} \, \mathbf{a}_{1}- z_{7} \, \mathbf{a}_{2}- x_{7} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{7} - y_{7}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{7} + y_{7} - 2 z_{7}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(x_{7} + y_{7} + z_{7}\right) \,\mathbf{\hat{z}}$ | (12f) | O V |
| $\mathbf{B_{50}}$ | = | $\left(z_{7} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{7} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{7} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{7} - z_{7}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{7} - 2 y_{7} + z_{7}\right) \,\mathbf{\hat{y}}+\frac{1}{6}c \left(2 x_{7} + 2 y_{7} + 2 z_{7} + 3\right) \,\mathbf{\hat{z}}$ | (12f) | O V |
| $\mathbf{B_{51}}$ | = | $\left(y_{7} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{7} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{7} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(y_{7} - z_{7}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(2 x_{7} - y_{7} - z_{7}\right) \,\mathbf{\hat{y}}+\frac{1}{6}c \left(2 x_{7} + 2 y_{7} + 2 z_{7} + 3\right) \,\mathbf{\hat{z}}$ | (12f) | O V |
| $\mathbf{B_{52}}$ | = | $\left(x_{7} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(z_{7} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(y_{7} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{7} - y_{7}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{7} + y_{7} - 2 z_{7}\right) \,\mathbf{\hat{y}}+\frac{1}{6}c \left(2 x_{7} + 2 y_{7} + 2 z_{7} + 3\right) \,\mathbf{\hat{z}}$ | (12f) | O V |
| $\mathbf{B_{53}}$ | = | $x_{8} \, \mathbf{a}_{1}+y_{8} \, \mathbf{a}_{2}+z_{8} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{8} - z_{8}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{8} - 2 y_{8} + z_{8}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(x_{8} + y_{8} + z_{8}\right) \,\mathbf{\hat{z}}$ | (12f) | P I |
| $\mathbf{B_{54}}$ | = | $z_{8} \, \mathbf{a}_{1}+x_{8} \, \mathbf{a}_{2}+y_{8} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(y_{8} - z_{8}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(2 x_{8} - y_{8} - z_{8}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(x_{8} + y_{8} + z_{8}\right) \,\mathbf{\hat{z}}$ | (12f) | P I |
| $\mathbf{B_{55}}$ | = | $y_{8} \, \mathbf{a}_{1}+z_{8} \, \mathbf{a}_{2}+x_{8} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{8} - y_{8}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{8} + y_{8} - 2 z_{8}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(x_{8} + y_{8} + z_{8}\right) \,\mathbf{\hat{z}}$ | (12f) | P I |
| $\mathbf{B_{56}}$ | = | $- \left(z_{8} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{8} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{8} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{8} - z_{8}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{8} - 2 y_{8} + z_{8}\right) \,\mathbf{\hat{y}}- \frac{1}{6}c \left(2 x_{8} + 2 y_{8} + 2 z_{8} - 3\right) \,\mathbf{\hat{z}}$ | (12f) | P I |
| $\mathbf{B_{57}}$ | = | $- \left(y_{8} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{8} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{8} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(y_{8} - z_{8}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(2 x_{8} - y_{8} - z_{8}\right) \,\mathbf{\hat{y}}- \frac{1}{6}c \left(2 x_{8} + 2 y_{8} + 2 z_{8} - 3\right) \,\mathbf{\hat{z}}$ | (12f) | P I |
| $\mathbf{B_{58}}$ | = | $- \left(x_{8} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(z_{8} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(y_{8} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{8} - y_{8}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{8} + y_{8} - 2 z_{8}\right) \,\mathbf{\hat{y}}- \frac{1}{6}c \left(2 x_{8} + 2 y_{8} + 2 z_{8} - 3\right) \,\mathbf{\hat{z}}$ | (12f) | P I |
| $\mathbf{B_{59}}$ | = | $- x_{8} \, \mathbf{a}_{1}- y_{8} \, \mathbf{a}_{2}- z_{8} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{8} - z_{8}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{8} - 2 y_{8} + z_{8}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(x_{8} + y_{8} + z_{8}\right) \,\mathbf{\hat{z}}$ | (12f) | P I |
| $\mathbf{B_{60}}$ | = | $- z_{8} \, \mathbf{a}_{1}- x_{8} \, \mathbf{a}_{2}- y_{8} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(y_{8} - z_{8}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(2 x_{8} - y_{8} - z_{8}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(x_{8} + y_{8} + z_{8}\right) \,\mathbf{\hat{z}}$ | (12f) | P I |
| $\mathbf{B_{61}}$ | = | $- y_{8} \, \mathbf{a}_{1}- z_{8} \, \mathbf{a}_{2}- x_{8} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{8} - y_{8}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{8} + y_{8} - 2 z_{8}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(x_{8} + y_{8} + z_{8}\right) \,\mathbf{\hat{z}}$ | (12f) | P I |
| $\mathbf{B_{62}}$ | = | $\left(z_{8} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{8} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{8} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{8} - z_{8}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{8} - 2 y_{8} + z_{8}\right) \,\mathbf{\hat{y}}+\frac{1}{6}c \left(2 x_{8} + 2 y_{8} + 2 z_{8} + 3\right) \,\mathbf{\hat{z}}$ | (12f) | P I |
| $\mathbf{B_{63}}$ | = | $\left(y_{8} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{8} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{8} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(y_{8} - z_{8}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(2 x_{8} - y_{8} - z_{8}\right) \,\mathbf{\hat{y}}+\frac{1}{6}c \left(2 x_{8} + 2 y_{8} + 2 z_{8} + 3\right) \,\mathbf{\hat{z}}$ | (12f) | P I |
| $\mathbf{B_{64}}$ | = | $\left(x_{8} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(z_{8} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(y_{8} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{8} - y_{8}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{8} + y_{8} - 2 z_{8}\right) \,\mathbf{\hat{y}}+\frac{1}{6}c \left(2 x_{8} + 2 y_{8} + 2 z_{8} + 3\right) \,\mathbf{\hat{z}}$ | (12f) | P I |
References
- D. I. Badrtdinov, L. Ding, C. Ritter, J. Hembacher, N. Ahmed, Y. Skourski, and A. A. Tsirlin, MoP$_{3}$SiO$_{11}$: A 4d$^{3}$ honeycomb antiferromagnet with disconnected octahedra, Phys. Rev. B 104, 094428 (2021), doi:10.1103/PhysRevB.104.094428.
- A. Leclaire and B. Raveau, MoP$_{3}$SiO$_{11}$: A silicophosphate of molybdenum(III), J. Solid State Chem. 71, 283–290 (1987), doi:10.1016/0022-4596(87)90235-0.
Prototype Generator
aflow --proto=AB11C3D_hR64_167_c_be3f_f_c --params=$a,c/a,x_{2},x_{3},x_{4},x_{5},y_{5},z_{5},x_{6},y_{6},z_{6},x_{7},y_{7},z_{7},x_{8},y_{8},z_{8}$