Orthorhombic UMo$_{5}$O$_{16}$ Structure: A6B16C_oP23_16_su_acjlp2u_d-001
| Prototype | Mo$_{5}$O$_{16}$U |
| AFLOW prototype label | A6B16C_oP23_16_su_acjlp2u_d-001 |
| ICSD | 80164 |
| CCDC | 1640388 |
| Pearson symbol | oP23 |
| Space group number | 16 |
| Space group symbol | $P222$ |
| AFLOW prototype command |
aflow --proto=A6B16C_oP23_16_su_acjlp2u_d-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak x_{4}, \allowbreak x_{5}, \allowbreak y_{6}, \allowbreak z_{7}, \allowbreak x_{8}, \allowbreak y_{8}, \allowbreak z_{8}, \allowbreak x_{9}, \allowbreak y_{9}, \allowbreak z_{9}, \allowbreak x_{10}, \allowbreak y_{10}, \allowbreak z_{10}$ |
- The Mo-I (2s) site is occupied only 50% of the time. For first-principles calculations it may be possible to replace the atoms on the (2s) site by a single atom at the (1g) site.
- (Tabachenko, 1995) also found evidence of a U$_{0.75}$Mo$_{5}$O$_{16}$ structure, where the uranium (1d) site contains 25% vacancies, and the Mo-II (4u) site is split into two partially occupied (4u) sites.
- (Tabachenko, 1995) also found a monoclinic UMo$_{5}$O$_{16}$ structure, where the atoms are completely ordered.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (1a) | U I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}b \,\mathbf{\hat{y}}$ | (1c) | O I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}b \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (1g) | O II |
| $\mathbf{B_{4}}$ | = | $x_{4} \, \mathbf{a}_{1}$ | = | $a x_{4} \,\mathbf{\hat{x}}$ | (2i) | O III |
| $\mathbf{B_{5}}$ | = | $- x_{4} \, \mathbf{a}_{1}$ | = | $- a x_{4} \,\mathbf{\hat{x}}$ | (2i) | O III |
| $\mathbf{B_{6}}$ | = | $x_{5} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (2j) | O IV |
| $\mathbf{B_{7}}$ | = | $- x_{5} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (2j) | O IV |
| $\mathbf{B_{8}}$ | = | $y_{6} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $b y_{6} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (2n) | Mo I |
| $\mathbf{B_{9}}$ | = | $- y_{6} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- b y_{6} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (2n) | Mo I |
| $\mathbf{B_{10}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+z_{7} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+c z_{7} \,\mathbf{\hat{z}}$ | (2r) | O V |
| $\mathbf{B_{11}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- z_{7} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- c z_{7} \,\mathbf{\hat{z}}$ | (2r) | O V |
| $\mathbf{B_{12}}$ | = | $x_{8} \, \mathbf{a}_{1}+y_{8} \, \mathbf{a}_{2}+z_{8} \, \mathbf{a}_{3}$ | = | $a x_{8} \,\mathbf{\hat{x}}+b y_{8} \,\mathbf{\hat{y}}+c z_{8} \,\mathbf{\hat{z}}$ | (4u) | Mo II |
| $\mathbf{B_{13}}$ | = | $- x_{8} \, \mathbf{a}_{1}- y_{8} \, \mathbf{a}_{2}+z_{8} \, \mathbf{a}_{3}$ | = | $- a x_{8} \,\mathbf{\hat{x}}- b y_{8} \,\mathbf{\hat{y}}+c z_{8} \,\mathbf{\hat{z}}$ | (4u) | Mo II |
| $\mathbf{B_{14}}$ | = | $- x_{8} \, \mathbf{a}_{1}+y_{8} \, \mathbf{a}_{2}- z_{8} \, \mathbf{a}_{3}$ | = | $- a x_{8} \,\mathbf{\hat{x}}+b y_{8} \,\mathbf{\hat{y}}- c z_{8} \,\mathbf{\hat{z}}$ | (4u) | Mo II |
| $\mathbf{B_{15}}$ | = | $x_{8} \, \mathbf{a}_{1}- y_{8} \, \mathbf{a}_{2}- z_{8} \, \mathbf{a}_{3}$ | = | $a x_{8} \,\mathbf{\hat{x}}- b y_{8} \,\mathbf{\hat{y}}- c z_{8} \,\mathbf{\hat{z}}$ | (4u) | Mo II |
| $\mathbf{B_{16}}$ | = | $x_{9} \, \mathbf{a}_{1}+y_{9} \, \mathbf{a}_{2}+z_{9} \, \mathbf{a}_{3}$ | = | $a x_{9} \,\mathbf{\hat{x}}+b y_{9} \,\mathbf{\hat{y}}+c z_{9} \,\mathbf{\hat{z}}$ | (4u) | O VI |
| $\mathbf{B_{17}}$ | = | $- x_{9} \, \mathbf{a}_{1}- y_{9} \, \mathbf{a}_{2}+z_{9} \, \mathbf{a}_{3}$ | = | $- a x_{9} \,\mathbf{\hat{x}}- b y_{9} \,\mathbf{\hat{y}}+c z_{9} \,\mathbf{\hat{z}}$ | (4u) | O VI |
| $\mathbf{B_{18}}$ | = | $- x_{9} \, \mathbf{a}_{1}+y_{9} \, \mathbf{a}_{2}- z_{9} \, \mathbf{a}_{3}$ | = | $- a x_{9} \,\mathbf{\hat{x}}+b y_{9} \,\mathbf{\hat{y}}- c z_{9} \,\mathbf{\hat{z}}$ | (4u) | O VI |
| $\mathbf{B_{19}}$ | = | $x_{9} \, \mathbf{a}_{1}- y_{9} \, \mathbf{a}_{2}- z_{9} \, \mathbf{a}_{3}$ | = | $a x_{9} \,\mathbf{\hat{x}}- b y_{9} \,\mathbf{\hat{y}}- c z_{9} \,\mathbf{\hat{z}}$ | (4u) | O VI |
| $\mathbf{B_{20}}$ | = | $x_{10} \, \mathbf{a}_{1}+y_{10} \, \mathbf{a}_{2}+z_{10} \, \mathbf{a}_{3}$ | = | $a x_{10} \,\mathbf{\hat{x}}+b y_{10} \,\mathbf{\hat{y}}+c z_{10} \,\mathbf{\hat{z}}$ | (4u) | O VII |
| $\mathbf{B_{21}}$ | = | $- x_{10} \, \mathbf{a}_{1}- y_{10} \, \mathbf{a}_{2}+z_{10} \, \mathbf{a}_{3}$ | = | $- a x_{10} \,\mathbf{\hat{x}}- b y_{10} \,\mathbf{\hat{y}}+c z_{10} \,\mathbf{\hat{z}}$ | (4u) | O VII |
| $\mathbf{B_{22}}$ | = | $- x_{10} \, \mathbf{a}_{1}+y_{10} \, \mathbf{a}_{2}- z_{10} \, \mathbf{a}_{3}$ | = | $- a x_{10} \,\mathbf{\hat{x}}+b y_{10} \,\mathbf{\hat{y}}- c z_{10} \,\mathbf{\hat{z}}$ | (4u) | O VII |
| $\mathbf{B_{23}}$ | = | $x_{10} \, \mathbf{a}_{1}- y_{10} \, \mathbf{a}_{2}- z_{10} \, \mathbf{a}_{3}$ | = | $a x_{10} \,\mathbf{\hat{x}}- b y_{10} \,\mathbf{\hat{y}}- c z_{10} \,\mathbf{\hat{z}}$ | (4u) | O VII |
References
- V. V. Tabachenko, O. G. D'yachenko, and M. Sundberg, The crystal structures of UMo$_{5}$O$_{16}$ and U$_{0.75}$Mo$_{5}$O$_{16}$ studies by X-ray diffraction and high resolution electron microscopy, Eur. J. Solid State Inorg. Chem. 32, 1137–1149 (1995).
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=A6B16C_oP23_16_nu_cgijr2u_a --params=$a,b/a,c/a,x_{4},x_{5},y_{6},z_{7},x_{8},y_{8},z_{8},x_{9},y_{9},z_{9},x_{10},y_{10},z_{10}$