RbPaF$_{6}$ (V) Structure: A6BC_oC32_67_no_c_g-001
| Prototype | RbPaF$_{6}$ |
| AFLOW prototype label | A6BC_oC32_67_no_c_g-001 |
| ICSD | 36078 |
| CCDC | 1607877 |
| Pearson symbol | oC32 |
| Space group number | 67 |
| Space group symbol | $Cmme$ |
| AFLOW prototype command |
aflow --proto=A6BC_oC32_67_no_c_g-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak z_{2}, \allowbreak x_{3}, \allowbreak z_{3}, \allowbreak x_{4}, \allowbreak y_{4}, \allowbreak z_{4}$ |
Other compounds with this structure
SrTbF$_{6}$
- (Burns, 1968) assign the protactinium atom to the (4b) Wyckoff site, but give coordinates for the (4e) site. We use these coordinates and assign the Wyckoff position appropriately. The axis orientation has been adjusted by AFLOW.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (4c) | Pa I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}$ | (4c) | Pa I |
| $\mathbf{B_{3}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{4}b \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (4g) | Rb I |
| $\mathbf{B_{4}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}- c z_{2} \,\mathbf{\hat{z}}$ | (4g) | Rb I |
| $\mathbf{B_{5}}$ | = | $\left(x_{3} + \frac{3}{4}\right) \, \mathbf{a}_{1}+\left(x_{3} + \frac{1}{4}\right) \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- \frac{1}{4}b \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (8n) | F I |
| $\mathbf{B_{6}}$ | = | $- \left(x_{3} - \frac{3}{4}\right) \, \mathbf{a}_{1}- \left(x_{3} - \frac{1}{4}\right) \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- \frac{1}{4}b \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (8n) | F I |
| $\mathbf{B_{7}}$ | = | $- \left(x_{3} - \frac{1}{4}\right) \, \mathbf{a}_{1}- \left(x_{3} - \frac{3}{4}\right) \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (8n) | F I |
| $\mathbf{B_{8}}$ | = | $\left(x_{3} + \frac{1}{4}\right) \, \mathbf{a}_{1}+\left(x_{3} + \frac{3}{4}\right) \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (8n) | F I |
| $\mathbf{B_{9}}$ | = | $\left(x_{4} - y_{4}\right) \, \mathbf{a}_{1}+\left(x_{4} + y_{4}\right) \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}+b y_{4} \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (16o) | F II |
| $\mathbf{B_{10}}$ | = | $\left(- x_{4} + y_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{4} + y_{4} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- b y_{4} \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (16o) | F II |
| $\mathbf{B_{11}}$ | = | $- \left(x_{4} + y_{4} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(- x_{4} + y_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b y_{4} \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (16o) | F II |
| $\mathbf{B_{12}}$ | = | $\left(x_{4} + y_{4}\right) \, \mathbf{a}_{1}+\left(x_{4} - y_{4}\right) \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}- b y_{4} \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (16o) | F II |
| $\mathbf{B_{13}}$ | = | $- \left(x_{4} - y_{4}\right) \, \mathbf{a}_{1}- \left(x_{4} + y_{4}\right) \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}- b y_{4} \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (16o) | F II |
| $\mathbf{B_{14}}$ | = | $\left(x_{4} - y_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{4} + y_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+b y_{4} \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (16o) | F II |
| $\mathbf{B_{15}}$ | = | $\left(x_{4} + y_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{4} - y_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b y_{4} \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (16o) | F II |
| $\mathbf{B_{16}}$ | = | $- \left(x_{4} + y_{4}\right) \, \mathbf{a}_{1}- \left(x_{4} - y_{4}\right) \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}+b y_{4} \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (16o) | F II |
References
- J. H. Burns, H. A. Levy, and J. O. L. Keller, The crystal structure of rubidium hexafluoroprotactinate(V), RbPaF$_{6}$, Acta Crystallogr. Sect. B 24, 1675–1680 (1968), doi:10.1107/S0567740868004838.
First cited in
- H. Eckert, S. Divilov, M. J. Mehl, D. Hicks, A. C. Zettel, M. Esters, X. Campilongo, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 4, Comp. Mat. Sci. 240, 112988 (2024). (doi=10.1016/j.commatsci.2021.110450)
Geometry files
Prototype Generator
aflow --proto=A6BC_oC32_67_no_c_g --params=$a,b/a,c/a,z_{2},x_{3},z_{3},x_{4},y_{4},z_{4}$