AuF$_{3}$ Structure: AB3_hP24_178_b_ac-001
| Prototype | AuF$_{3}$ |
| AFLOW prototype label | AB3_hP24_178_b_ac-001 |
| ICSD | 80478 |
| CCDC | 1640686 |
| Pearson symbol | hP24 |
| Space group number | 178 |
| Space group symbol | $P6_122$ |
| AFLOW prototype command |
aflow --proto=AB3_hP24_178_b_ac-001
--params=$a, \allowbreak c/a, \allowbreak x_{1}, \allowbreak x_{2}, \allowbreak x_{3}, \allowbreak y_{3}, \allowbreak z_{3}$ |
Other compounds with this structure
AgF$_{3}$
- Previously (Hicks, 2019) used the data from (Asprey, 1964) to describe this structure. We have updated this to use the more recent data from (\v{Z}emva, 1991). This does not change the essential nature of the structure.
- This structure can also be found in the enantiomorphic space group $P6_{5}22$ #179. That page presents the original data from (Asprey, 1964).
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $x_{1} \, \mathbf{a}_{1}$ | = | $\frac{1}{2}a x_{1} \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a x_{1} \,\mathbf{\hat{y}}$ | (6a) | F I |
| $\mathbf{B_{2}}$ | = | $x_{1} \, \mathbf{a}_{2}+\frac{1}{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a x_{1} \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{1} \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}$ | (6a) | F I |
| $\mathbf{B_{3}}$ | = | $- x_{1} \, \mathbf{a}_{1}- x_{1} \, \mathbf{a}_{2}+\frac{2}{3} \, \mathbf{a}_{3}$ | = | $- a x_{1} \,\mathbf{\hat{x}}+\frac{2}{3}c \,\mathbf{\hat{z}}$ | (6a) | F I |
| $\mathbf{B_{4}}$ | = | $- x_{1} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a x_{1} \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{1} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (6a) | F I |
| $\mathbf{B_{5}}$ | = | $- x_{1} \, \mathbf{a}_{2}+\frac{5}{6} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a x_{1} \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a x_{1} \,\mathbf{\hat{y}}+\frac{5}{6}c \,\mathbf{\hat{z}}$ | (6a) | F I |
| $\mathbf{B_{6}}$ | = | $x_{1} \, \mathbf{a}_{1}+x_{1} \, \mathbf{a}_{2}+\frac{1}{6} \, \mathbf{a}_{3}$ | = | $a x_{1} \,\mathbf{\hat{x}}+\frac{1}{6}c \,\mathbf{\hat{z}}$ | (6a) | F I |
| $\mathbf{B_{7}}$ | = | $x_{2} \, \mathbf{a}_{1}+2 x_{2} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{3}{2}a x_{2} \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{2} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (6b) | Au I |
| $\mathbf{B_{8}}$ | = | $- 2 x_{2} \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}+\frac{7}{12} \, \mathbf{a}_{3}$ | = | $- \frac{3}{2}a x_{2} \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{2} \,\mathbf{\hat{y}}+\frac{7}{12}c \,\mathbf{\hat{z}}$ | (6b) | Au I |
| $\mathbf{B_{9}}$ | = | $x_{2} \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}+\frac{11}{12} \, \mathbf{a}_{3}$ | = | $- \sqrt{3}a x_{2} \,\mathbf{\hat{y}}+\frac{11}{12}c \,\mathbf{\hat{z}}$ | (6b) | Au I |
| $\mathbf{B_{10}}$ | = | $- x_{2} \, \mathbf{a}_{1}- 2 x_{2} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $- \frac{3}{2}a x_{2} \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a x_{2} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (6b) | Au I |
| $\mathbf{B_{11}}$ | = | $2 x_{2} \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}+\frac{1}{12} \, \mathbf{a}_{3}$ | = | $\frac{3}{2}a x_{2} \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a x_{2} \,\mathbf{\hat{y}}+\frac{1}{12}c \,\mathbf{\hat{z}}$ | (6b) | Au I |
| $\mathbf{B_{12}}$ | = | $- x_{2} \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}+\frac{5}{12} \, \mathbf{a}_{3}$ | = | $\sqrt{3}a x_{2} \,\mathbf{\hat{y}}+\frac{5}{12}c \,\mathbf{\hat{z}}$ | (6b) | Au I |
| $\mathbf{B_{13}}$ | = | $x_{3} \, \mathbf{a}_{1}+y_{3} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{3} + y_{3}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \left(x_{3} - y_{3}\right) \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (12c) | F II |
| $\mathbf{B_{14}}$ | = | $- y_{3} \, \mathbf{a}_{1}+\left(x_{3} - y_{3}\right) \, \mathbf{a}_{2}+\left(z_{3} + \frac{1}{3}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{3} - 2 y_{3}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{3} \,\mathbf{\hat{y}}+c \left(z_{3} + \frac{1}{3}\right) \,\mathbf{\hat{z}}$ | (12c) | F II |
| $\mathbf{B_{15}}$ | = | $- \left(x_{3} - y_{3}\right) \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}+\left(z_{3} + \frac{2}{3}\right) \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(2 x_{3} - y_{3}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a y_{3} \,\mathbf{\hat{y}}+\frac{1}{3}c \left(3 z_{3} + 2\right) \,\mathbf{\hat{z}}$ | (12c) | F II |
| $\mathbf{B_{16}}$ | = | $- x_{3} \, \mathbf{a}_{1}- y_{3} \, \mathbf{a}_{2}+\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{3} + y_{3}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \left(x_{3} - y_{3}\right) \,\mathbf{\hat{y}}+c \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (12c) | F II |
| $\mathbf{B_{17}}$ | = | $y_{3} \, \mathbf{a}_{1}- \left(x_{3} - y_{3}\right) \, \mathbf{a}_{2}+\left(z_{3} + \frac{5}{6}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(- x_{3} + 2 y_{3}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a x_{3} \,\mathbf{\hat{y}}+\frac{1}{6}c \left(6 z_{3} + 5\right) \,\mathbf{\hat{z}}$ | (12c) | F II |
| $\mathbf{B_{18}}$ | = | $\left(x_{3} - y_{3}\right) \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+\left(z_{3} + \frac{1}{6}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(2 x_{3} - y_{3}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a y_{3} \,\mathbf{\hat{y}}+c \left(z_{3} + \frac{1}{6}\right) \,\mathbf{\hat{z}}$ | (12c) | F II |
| $\mathbf{B_{19}}$ | = | $y_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}- \left(z_{3} - \frac{1}{3}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{3} + y_{3}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \left(x_{3} - y_{3}\right) \,\mathbf{\hat{y}}- c \left(z_{3} - \frac{1}{3}\right) \,\mathbf{\hat{z}}$ | (12c) | F II |
| $\mathbf{B_{20}}$ | = | $\left(x_{3} - y_{3}\right) \, \mathbf{a}_{1}- y_{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{3} - 2 y_{3}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a x_{3} \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (12c) | F II |
| $\mathbf{B_{21}}$ | = | $- x_{3} \, \mathbf{a}_{1}- \left(x_{3} - y_{3}\right) \, \mathbf{a}_{2}- \left(z_{3} - \frac{2}{3}\right) \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(2 x_{3} - y_{3}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a y_{3} \,\mathbf{\hat{y}}- \frac{1}{3}c \left(3 z_{3} - 2\right) \,\mathbf{\hat{z}}$ | (12c) | F II |
| $\mathbf{B_{22}}$ | = | $- y_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}- \left(z_{3} - \frac{5}{6}\right) \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{3} + y_{3}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \left(x_{3} - y_{3}\right) \,\mathbf{\hat{y}}- \frac{1}{6}c \left(6 z_{3} - 5\right) \,\mathbf{\hat{z}}$ | (12c) | F II |
| $\mathbf{B_{23}}$ | = | $- \left(x_{3} - y_{3}\right) \, \mathbf{a}_{1}+y_{3} \, \mathbf{a}_{2}- \left(z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(- x_{3} + 2 y_{3}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{3} \,\mathbf{\hat{y}}- c \left(z_{3} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (12c) | F II |
| $\mathbf{B_{24}}$ | = | $x_{3} \, \mathbf{a}_{1}+\left(x_{3} - y_{3}\right) \, \mathbf{a}_{2}- \left(z_{3} - \frac{1}{6}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(2 x_{3} - y_{3}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a y_{3} \,\mathbf{\hat{y}}- c \left(z_{3} - \frac{1}{6}\right) \,\mathbf{\hat{z}}$ | (12c) | F II |
References
- B. Žemva, K. Lutar, A. Jesih, W. J. C. Jr., A. P. Wilkinson, D. E. Cox, R. B. V. Dreele, H. Borrmann, and N. Bartlett, Silver trifluoride: preparation, crystal structure, some properties, and comparison with AuF$_{3}$, J. Am. Chem. Soc. 113, 4192–4198 (1991), doi:10.1021/ja00011a021.
- D. Hicks, M. J. Mehl, E. Gossett, C. Toher, O. Levy, R. M. Hanson, G. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 2, Comput. Mater. Sci. 161, S1–S1011 (2019), doi:10.1016/j.commatsci.2018.10.043.
- L. B. Asprey, F. H. Kruse, K. H. Jack, and R. Maitland, Preparation and Properties of Crystalline Gold Trifluoride, Inorg. Chem. 3, 602–604 (1964), doi:10.1021/ic50014a037.
Found in
- P. Villars, AuF$_{3}$ Crystal Structure (2016). PAULING FILE in: Inorganic Solid Phases, SpringerMaterials (online database), Springer, Heidelberg (ed.) SpringerMaterials.
First cited in
- D. Hicks, M. J. Mehl, E. Gossett, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 2, Comp. Mat. Sci. 161, S1-S1011 (2019). (doi=10.1016/j.commatsci.2018.10.043)
Geometry files
Prototype Generator
aflow --proto=AB3_hP24_178_b_ac --params=$a,c/a,x_{1},x_{2},x_{3},y_{3},z_{3}$