V$_{2}$MoO$_{8}$ Structure: AB8C2_oC22_35_a_ab3d_d-002
| Prototype | MoO$_{8}$V$_{2}$ |
| AFLOW prototype label | AB8C2_oC22_35_a_ab3d_d-002 |
| ICSD | 25378 |
| Pearson symbol | oC22 |
| Space group number | 35 |
| Space group symbol | $Cmm2$ |
| AFLOW prototype command |
aflow --proto=AB8C2_oC22_35_a_ab3d_d-002
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak z_{1}, \allowbreak z_{2}, \allowbreak z_{3}, \allowbreak x_{4}, \allowbreak z_{4}, \allowbreak x_{5}, \allowbreak z_{5}, \allowbreak x_{6}, \allowbreak z_{6}, \allowbreak x_{7}, \allowbreak z_{7}$ |
- Our previous report of this structure (Hicks, 2019) transposed the primitive vectors, leading to a structure with the oxygen atoms too close together. This is the corrected structure.
- AFLOW rotates the (Mahe-Pailleret, 1970) structure by 90$^\circ$ around the z-axis.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $z_{1} \, \mathbf{a}_{3}$ | = | $c z_{1} \,\mathbf{\hat{z}}$ | (2a) | Mo I |
| $\mathbf{B_{2}}$ | = | $z_{2} \, \mathbf{a}_{3}$ | = | $c z_{2} \,\mathbf{\hat{z}}$ | (2a) | O I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+c z_{3} \,\mathbf{\hat{z}}$ | (2b) | O II |
| $\mathbf{B_{4}}$ | = | $x_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}+c z_{4} \,\mathbf{\hat{z}}$ | (4d) | O III |
| $\mathbf{B_{5}}$ | = | $- x_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}+c z_{4} \,\mathbf{\hat{z}}$ | (4d) | O III |
| $\mathbf{B_{6}}$ | = | $x_{5} \, \mathbf{a}_{1}+x_{5} \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}+c z_{5} \,\mathbf{\hat{z}}$ | (4d) | O IV |
| $\mathbf{B_{7}}$ | = | $- x_{5} \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}+c z_{5} \,\mathbf{\hat{z}}$ | (4d) | O IV |
| $\mathbf{B_{8}}$ | = | $x_{6} \, \mathbf{a}_{1}+x_{6} \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $a x_{6} \,\mathbf{\hat{x}}+c z_{6} \,\mathbf{\hat{z}}$ | (4d) | O V |
| $\mathbf{B_{9}}$ | = | $- x_{6} \, \mathbf{a}_{1}- x_{6} \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $- a x_{6} \,\mathbf{\hat{x}}+c z_{6} \,\mathbf{\hat{z}}$ | (4d) | O V |
| $\mathbf{B_{10}}$ | = | $x_{7} \, \mathbf{a}_{1}+x_{7} \, \mathbf{a}_{2}+z_{7} \, \mathbf{a}_{3}$ | = | $a x_{7} \,\mathbf{\hat{x}}+c z_{7} \,\mathbf{\hat{z}}$ | (4d) | V I |
| $\mathbf{B_{11}}$ | = | $- x_{7} \, \mathbf{a}_{1}- x_{7} \, \mathbf{a}_{2}+z_{7} \, \mathbf{a}_{3}$ | = | $- a x_{7} \,\mathbf{\hat{x}}+c z_{7} \,\mathbf{\hat{z}}$ | (4d) | V I |
References
- P. Mahe-Pailleret, Contribution a l'etude chimique et structurale des composes AB$_{2}$O$_{8}$ rencontres dans les systemes Mo-V-O, U-V-O et U-Mo-O, Rev. Chim. Minerale 7, 807–846 (1970).
- 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, V$_{2}$MoO$_{8}$ orth Crystal Structure (2016). PAULING FILE in: Inorganic Solid Phases, SpringerMaterials (online database), Springer, Heidelberg (ed.) SpringerMaterials.
Prototype Generator
aflow --proto=AB8C2_oC22_35_a_ab3d_d --params=$a,b/a,c/a,z_{1},z_{2},z_{3},x_{4},z_{4},x_{5},z_{5},x_{6},z_{6},x_{7},z_{7}$