W$_{3}$O$_{10}$ (WO$_{3} \cdot \frac13$H$_{2}$O) Structure: A10B3_oF52_42_2abce_ab-001
| Prototype | O$_{10}$W$_{3}$ |
| AFLOW prototype label | A10B3_oF52_42_2abce_ab-001 |
| ICSD | 15514 |
| Pearson symbol | oF52 |
| Space group number | 42 |
| Space group symbol | $Fmm2$ |
| AFLOW prototype command |
aflow --proto=A10B3_oF52_42_2abce_ab-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak z_{1}, \allowbreak z_{2}, \allowbreak z_{3}, \allowbreak z_{4}, \allowbreak z_{5}, \allowbreak y_{6}, \allowbreak z_{6}, \allowbreak x_{7}, \allowbreak y_{7}, \allowbreak z_{7}$ |
- The designation of this structure is somewhat confusing. (Gerand, 1981) call this structure WO$_{3}$·$\frac13$H$_{2}$O, more properly written as W$_{3}$O$_{9}$·H$_{2}$O, but they do not give the positions of the hydrogen atoms, which are presumably associated with the O-V [O(2) in (Gerand, 1981)] atoms. Without further guidance we have left the hydrogens out of this study.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}b \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $z_{1} \, \mathbf{a}_{1}+z_{1} \, \mathbf{a}_{2}- z_{1} \, \mathbf{a}_{3}$ | = | $c z_{1} \,\mathbf{\hat{z}}$ | (4a) | O I |
| $\mathbf{B_{2}}$ | = | $z_{2} \, \mathbf{a}_{1}+z_{2} \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ | = | $c z_{2} \,\mathbf{\hat{z}}$ | (4a) | O II |
| $\mathbf{B_{3}}$ | = | $z_{3} \, \mathbf{a}_{1}+z_{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $c z_{3} \,\mathbf{\hat{z}}$ | (4a) | W I |
| $\mathbf{B_{4}}$ | = | $z_{4} \, \mathbf{a}_{1}+z_{4} \, \mathbf{a}_{2}- \left(z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (8b) | O III |
| $\mathbf{B_{5}}$ | = | $\left(z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c \left(z_{4} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8b) | O III |
| $\mathbf{B_{6}}$ | = | $z_{5} \, \mathbf{a}_{1}+z_{5} \, \mathbf{a}_{2}- \left(z_{5} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (8b) | W II |
| $\mathbf{B_{7}}$ | = | $\left(z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c \left(z_{5} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8b) | W II |
| $\mathbf{B_{8}}$ | = | $\left(y_{6} + z_{6}\right) \, \mathbf{a}_{1}- \left(y_{6} - z_{6}\right) \, \mathbf{a}_{2}+\left(y_{6} - z_{6}\right) \, \mathbf{a}_{3}$ | = | $b y_{6} \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (8c) | O IV |
| $\mathbf{B_{9}}$ | = | $- \left(y_{6} - z_{6}\right) \, \mathbf{a}_{1}+\left(y_{6} + z_{6}\right) \, \mathbf{a}_{2}- \left(y_{6} + z_{6}\right) \, \mathbf{a}_{3}$ | = | $- b y_{6} \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (8c) | O IV |
| $\mathbf{B_{10}}$ | = | $\left(- x_{7} + y_{7} + z_{7}\right) \, \mathbf{a}_{1}+\left(x_{7} - y_{7} + z_{7}\right) \, \mathbf{a}_{2}+\left(x_{7} + y_{7} - z_{7}\right) \, \mathbf{a}_{3}$ | = | $a x_{7} \,\mathbf{\hat{x}}+b y_{7} \,\mathbf{\hat{y}}+c z_{7} \,\mathbf{\hat{z}}$ | (16e) | O V |
| $\mathbf{B_{11}}$ | = | $\left(x_{7} - y_{7} + z_{7}\right) \, \mathbf{a}_{1}+\left(- x_{7} + y_{7} + z_{7}\right) \, \mathbf{a}_{2}- \left(x_{7} + y_{7} + z_{7}\right) \, \mathbf{a}_{3}$ | = | $- a x_{7} \,\mathbf{\hat{x}}- b y_{7} \,\mathbf{\hat{y}}+c z_{7} \,\mathbf{\hat{z}}$ | (16e) | O V |
| $\mathbf{B_{12}}$ | = | $- \left(x_{7} + y_{7} - z_{7}\right) \, \mathbf{a}_{1}+\left(x_{7} + y_{7} + z_{7}\right) \, \mathbf{a}_{2}+\left(x_{7} - y_{7} - z_{7}\right) \, \mathbf{a}_{3}$ | = | $a x_{7} \,\mathbf{\hat{x}}- b y_{7} \,\mathbf{\hat{y}}+c z_{7} \,\mathbf{\hat{z}}$ | (16e) | O V |
| $\mathbf{B_{13}}$ | = | $\left(x_{7} + y_{7} + z_{7}\right) \, \mathbf{a}_{1}- \left(x_{7} + y_{7} - z_{7}\right) \, \mathbf{a}_{2}- \left(x_{7} - y_{7} + z_{7}\right) \, \mathbf{a}_{3}$ | = | $- a x_{7} \,\mathbf{\hat{x}}+b y_{7} \,\mathbf{\hat{y}}+c z_{7} \,\mathbf{\hat{z}}$ | (16e) | O V |
References
- B. Gerand, G. Nowogrocki, and M. Figlarz, A new tungsten trioxide hydrate, WO$_{3} \cdot \frac13$H$_{2}$O: Preparation, characterization, and crystallographic study, J. Solid State Chem. 38, 312–320 (1981), doi:10.1016/0022-4596(81)90062-1.
Found in
- P. Villars and K. Cenzual, Pearson's Crystal Data – Crystal Structure Database for Inorganic Compounds (2013). ASM International.
Prototype Generator
aflow --proto=A10B3_oF52_42_2abce_ab --params=$a,b/a,c/a,z_{1},z_{2},z_{3},z_{4},z_{5},y_{6},z_{6},x_{7},y_{7},z_{7}$