UMoO$_{5}$ Structure: AB5C_oP28_54_c_cdef_d-001
| Prototype | MoO$_{5}$U |
| AFLOW prototype label | AB5C_oP28_54_c_cdef_d-001 |
| ICSD | 82460 |
| CCDC | 1642545 |
| Pearson symbol | oP28 |
| Space group number | 54 |
| Space group symbol | $Pcca$ |
| AFLOW prototype command |
aflow --proto=AB5C_oP28_54_c_cdef_d-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak y_{1}, \allowbreak y_{2}, \allowbreak z_{3}, \allowbreak z_{4}, \allowbreak z_{5}, \allowbreak x_{6}, \allowbreak y_{6}, \allowbreak z_{6}$ |
- (D'yachenko, 1996) present the structure in the $Pbaa$ setting of space group #54. We used FINDSYM to transform this into the standard $Pcca$ setting.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $y_{1} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $b y_{1} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (4c) | Mo I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- y_{1} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- b y_{1} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (4c) | Mo I |
| $\mathbf{B_{3}}$ | = | $- y_{1} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $- b y_{1} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (4c) | Mo I |
| $\mathbf{B_{4}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+y_{1} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+b y_{1} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (4c) | Mo I |
| $\mathbf{B_{5}}$ | = | $y_{2} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $b y_{2} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (4c) | O I |
| $\mathbf{B_{6}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- y_{2} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- b y_{2} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (4c) | O I |
| $\mathbf{B_{7}}$ | = | $- y_{2} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $- b y_{2} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (4c) | O I |
| $\mathbf{B_{8}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+y_{2} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+b y_{2} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (4c) | O I |
| $\mathbf{B_{9}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+c z_{3} \,\mathbf{\hat{z}}$ | (4d) | O II |
| $\mathbf{B_{10}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}- \left(z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}- c \left(z_{3} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4d) | O II |
| $\mathbf{B_{11}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}- z_{3} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}- c z_{3} \,\mathbf{\hat{z}}$ | (4d) | O II |
| $\mathbf{B_{12}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+c \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4d) | O II |
| $\mathbf{B_{13}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+z_{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+c z_{4} \,\mathbf{\hat{z}}$ | (4d) | U I |
| $\mathbf{B_{14}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}- \left(z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}- c \left(z_{4} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4d) | U I |
| $\mathbf{B_{15}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}- z_{4} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}- c z_{4} \,\mathbf{\hat{z}}$ | (4d) | U I |
| $\mathbf{B_{16}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\left(z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+c \left(z_{4} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4d) | U I |
| $\mathbf{B_{17}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (4e) | O III |
| $\mathbf{B_{18}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}- \left(z_{5} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}- c \left(z_{5} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4e) | O III |
| $\mathbf{B_{19}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (4e) | O III |
| $\mathbf{B_{20}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+\left(z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}+c \left(z_{5} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4e) | O III |
| $\mathbf{B_{21}}$ | = | $x_{6} \, \mathbf{a}_{1}+y_{6} \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $a x_{6} \,\mathbf{\hat{x}}+b y_{6} \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (8f) | O IV |
| $\mathbf{B_{22}}$ | = | $- \left(x_{6} - \frac{1}{2}\right) \, \mathbf{a}_{1}- y_{6} \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $- a \left(x_{6} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- b y_{6} \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (8f) | O IV |
| $\mathbf{B_{23}}$ | = | $- x_{6} \, \mathbf{a}_{1}+y_{6} \, \mathbf{a}_{2}- \left(z_{6} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{6} \,\mathbf{\hat{x}}+b y_{6} \,\mathbf{\hat{y}}- c \left(z_{6} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8f) | O IV |
| $\mathbf{B_{24}}$ | = | $\left(x_{6} + \frac{1}{2}\right) \, \mathbf{a}_{1}- y_{6} \, \mathbf{a}_{2}- \left(z_{6} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{6} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b y_{6} \,\mathbf{\hat{y}}- c \left(z_{6} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8f) | O IV |
| $\mathbf{B_{25}}$ | = | $- x_{6} \, \mathbf{a}_{1}- y_{6} \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}$ | = | $- a x_{6} \,\mathbf{\hat{x}}- b y_{6} \,\mathbf{\hat{y}}- c z_{6} \,\mathbf{\hat{z}}$ | (8f) | O IV |
| $\mathbf{B_{26}}$ | = | $\left(x_{6} + \frac{1}{2}\right) \, \mathbf{a}_{1}+y_{6} \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}$ | = | $a \left(x_{6} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+b y_{6} \,\mathbf{\hat{y}}- c z_{6} \,\mathbf{\hat{z}}$ | (8f) | O IV |
| $\mathbf{B_{27}}$ | = | $x_{6} \, \mathbf{a}_{1}- y_{6} \, \mathbf{a}_{2}+\left(z_{6} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{6} \,\mathbf{\hat{x}}- b y_{6} \,\mathbf{\hat{y}}+c \left(z_{6} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8f) | O IV |
| $\mathbf{B_{28}}$ | = | $- \left(x_{6} - \frac{1}{2}\right) \, \mathbf{a}_{1}+y_{6} \, \mathbf{a}_{2}+\left(z_{6} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{6} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b y_{6} \,\mathbf{\hat{y}}+c \left(z_{6} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8f) | O IV |
References
- O. G. D'yachenko, V. V. Tabachenko, R. Tali, L. M. Kovba, B.-O. Marinder, and M. Sundberg, Structure of UMoO$_{5}$ studied by single-crystal X-ray diffraction and high-resolution transmission electron microscopy, Acta Crystallogr. Sect. B 52, 961–965 (1996), doi:10.1107/S0108768196009597.
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=AB5C_oP28_54_c_cdef_d --params=$a,b/a,c/a,y_{1},y_{2},z_{3},z_{4},z_{5},x_{6},y_{6},z_{6}$