Tetragonal FeNb$_{2}$O$_{6}$ Structure: AB2C6_tP18_113_c_2c_3e-001
| Prototype | FeNb$_{2}$O$_{6}$ |
| AFLOW prototype label | AB2C6_tP18_113_c_2c_3e-001 |
| ICSD | 47187 |
| CCDC | 1614495 |
| Pearson symbol | tP18 |
| Space group number | 113 |
| Space group symbol | $P\overline{4}2_1m$ |
| AFLOW prototype command |
aflow --proto=AB2C6_tP18_113_c_2c_3e-001
--params=$a, \allowbreak c/a, \allowbreak z_{1}, \allowbreak z_{2}, \allowbreak z_{3}, \allowbreak x_{4}, \allowbreak z_{4}, \allowbreak x_{5}, \allowbreak z_{5}, \allowbreak x_{6}, \allowbreak z_{6}$ |
Other compounds with this structure
Li(Nb, W)O$_{6}$
- FeNb$_{2}$O$_{6}$ can also be found as columbite, $E5_{1}$.
- The (2c) sites are all combinations of iron and niobium with compositions Fe$_{0.43}$Nb$_{57}$, Fe$_{0.39}$Nb$_{0.61}$ and Fe$_{0.18}$Nb$_{0.82}$, respectively. We arbitrarily list the first one as Fe and the second and third as Nb to preserve the stoichiometry.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+z_{1} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+c z_{1} \,\mathbf{\hat{z}}$ | (2c) | Fe I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- z_{1} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- c z_{1} \,\mathbf{\hat{z}}$ | (2c) | Fe I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (2c) | Nb I |
| $\mathbf{B_{4}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- z_{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- c z_{2} \,\mathbf{\hat{z}}$ | (2c) | Nb I |
| $\mathbf{B_{5}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (2c) | Nb II |
| $\mathbf{B_{6}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- c z_{3} \,\mathbf{\hat{z}}$ | (2c) | Nb II |
| $\mathbf{B_{7}}$ | = | $x_{4} \, \mathbf{a}_{1}+\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}+a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (4e) | O I |
| $\mathbf{B_{8}}$ | = | $- x_{4} \, \mathbf{a}_{1}- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (4e) | O I |
| $\mathbf{B_{9}}$ | = | $\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{4} \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (4e) | O I |
| $\mathbf{B_{10}}$ | = | $- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a x_{4} \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (4e) | O I |
| $\mathbf{B_{11}}$ | = | $x_{5} \, \mathbf{a}_{1}+\left(x_{5} + \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}+a \left(x_{5} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (4e) | O II |
| $\mathbf{B_{12}}$ | = | $- x_{5} \, \mathbf{a}_{1}- \left(x_{5} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}- a \left(x_{5} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (4e) | O II |
| $\mathbf{B_{13}}$ | = | $\left(x_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ | = | $a \left(x_{5} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{5} \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (4e) | O II |
| $\mathbf{B_{14}}$ | = | $- \left(x_{5} - \frac{1}{2}\right) \, \mathbf{a}_{1}+x_{5} \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ | = | $- a \left(x_{5} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a x_{5} \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (4e) | O II |
| $\mathbf{B_{15}}$ | = | $x_{6} \, \mathbf{a}_{1}+\left(x_{6} + \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $a x_{6} \,\mathbf{\hat{x}}+a \left(x_{6} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (4e) | O III |
| $\mathbf{B_{16}}$ | = | $- x_{6} \, \mathbf{a}_{1}- \left(x_{6} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $- a x_{6} \,\mathbf{\hat{x}}- a \left(x_{6} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (4e) | O III |
| $\mathbf{B_{17}}$ | = | $\left(x_{6} + \frac{1}{2}\right) \, \mathbf{a}_{1}- x_{6} \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}$ | = | $a \left(x_{6} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{6} \,\mathbf{\hat{y}}- c z_{6} \,\mathbf{\hat{z}}$ | (4e) | O III |
| $\mathbf{B_{18}}$ | = | $- \left(x_{6} - \frac{1}{2}\right) \, \mathbf{a}_{1}+x_{6} \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}$ | = | $- a \left(x_{6} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a x_{6} \,\mathbf{\hat{y}}- c z_{6} \,\mathbf{\hat{z}}$ | (4e) | O III |
References
- A. Aruga, E. Tokizaki, I. Nakai, and Y. Sugitani, Structure of iron diniobium hexaoxide, FeNb$_{2}$O$_{6}$: an example of metal-disordered trirutile structure, Acta Crystallogr. Sect. C 41, 663–665 (1985), doi:10.1107/S0108270185005029.
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=AB2C6_tP18_113_c_2c_3e --params=$a,c/a,z_{1},z_{2},z_{3},x_{4},z_{4},x_{5},z_{5},x_{6},z_{6}$