Nb$_{3}$O$_{7}$F Structure: A3B8_oC22_65_bg_ac2gh-001
| Prototype | FNb$_{3}$O$_{7}$ |
| AFLOW prototype label | A3B8_oC22_65_bg_ac2gh-001 |
| ICSD | 28461 |
| CCDC | 1603517 |
| Pearson symbol | oC22 |
| Space group number | 65 |
| Space group symbol | $Cmmm$ |
| AFLOW prototype command |
aflow --proto=A3B8_oC22_65_bg_ac2gh-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak x_{4}, \allowbreak x_{5}, \allowbreak x_{6}, \allowbreak x_{7}$ |
Other compounds with this structure
Nb$_{3}$O$_{7}$(OH)
- (Andersson, 1964) was not able to distinguish between oxygen and fluorine, so it is assumed that the fluorine atoms (or OH radicals) are distributed randomly on the oxygen sites. We follow Andersson and label all the sites as oxygen.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2a) | O I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}$ | (2b) | Nb I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (2c) | O II |
| $\mathbf{B_{4}}$ | = | $x_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}$ | = | $a x_{4} \,\mathbf{\hat{x}}$ | (4g) | Nb II |
| $\mathbf{B_{5}}$ | = | $- x_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}$ | = | $- a x_{4} \,\mathbf{\hat{x}}$ | (4g) | Nb II |
| $\mathbf{B_{6}}$ | = | $x_{5} \, \mathbf{a}_{1}+x_{5} \, \mathbf{a}_{2}$ | = | $a x_{5} \,\mathbf{\hat{x}}$ | (4g) | O III |
| $\mathbf{B_{7}}$ | = | $- x_{5} \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{2}$ | = | $- a x_{5} \,\mathbf{\hat{x}}$ | (4g) | O III |
| $\mathbf{B_{8}}$ | = | $x_{6} \, \mathbf{a}_{1}+x_{6} \, \mathbf{a}_{2}$ | = | $a x_{6} \,\mathbf{\hat{x}}$ | (4g) | O IV |
| $\mathbf{B_{9}}$ | = | $- x_{6} \, \mathbf{a}_{1}- x_{6} \, \mathbf{a}_{2}$ | = | $- a x_{6} \,\mathbf{\hat{x}}$ | (4g) | O IV |
| $\mathbf{B_{10}}$ | = | $x_{7} \, \mathbf{a}_{1}+x_{7} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a x_{7} \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4h) | O V |
| $\mathbf{B_{11}}$ | = | $- x_{7} \, \mathbf{a}_{1}- x_{7} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a x_{7} \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4h) | O V |
References
- S. Andersson, The Crystal Structure of Nb$_{3}$O$_{7}$F, Acta Chem. Scand. 18, 2339–2344 (1964), doi:10.3891/acta.chem.scand.18-2339.
First cited in
- D. Hicks, M.J. Mehl, M. Esters, C. Oses, O. Levy, G.L.W. Hart, C. Toher, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 3, Comp. Mat. Sci. 199, 110450 (2021). (doi=10.1016/j.commatsci.2021.110450)
Geometry files
Prototype Generator
aflow --proto=A3B8_oC22_65_bg_ac2gh --params=$a,b/a,c/a,x_{4},x_{5},x_{6},x_{7}$