(NH$_{4}$)$_{3}$AlF$_{6}$ ($J2_{1}$) Structure: AB30C16D3_cF200_225_a_ej_2f_bc-001
| Prototype | AlF$_{6}$H$_{12}$N$_{3}$ |
| AFLOW prototype label | AB30C16D3_cF200_225_a_ej_2f_bc-001 |
| Strukturbericht designation | $J2_{1}$ |
| ICSD | 412982 |
| Pearson symbol | cF200 |
| Space group number | 225 |
| Space group symbol | $Fm\overline{3}m$ |
| AFLOW prototype command |
aflow --proto=AB30C16D3_cF200_225_a_ej_2f_bc-001
--params=$a, \allowbreak x_{4}, \allowbreak x_{5}, \allowbreak x_{6}, \allowbreak y_{7}, \allowbreak z_{7}$ |
Other compounds with this structure
(NH$_{4}$)$_{3}$FeF$_{6}$, (NH$_{4}$)$_{3}$TiOF$_{5}$, (NH$_{4}$)$_{3}$Fe(NO$_{2}$)$_{6}$, K$_{3}$Ir(NO$_{2}$)$_{6}$, Cs$_{3}$Ir(NO$_{2}$)$_{6}$, Rb$_{3}$Ir(NO$_{2}$)$_{6}$, Tl$_{3}$Ir(NO$_{2}$)$_{6}$
- Early determinations of this structure placed all of the fluorine atoms on the (24e) site and were not able to determine the positions of the hydrogen atoms in the ammonium ion. This structure was designated $H71$ ($H7_{1}$) by (Ewald, 1931), renamed $I2_{1}$ by (Hermann, 1937) and finally changed to $J2_{1}$ by (Gottfried, 1937).
- The structure determined by (Udovenko, 2003) found that the fluorine atoms are split onto two sites:
- F-I, at Wyckoff position (24e) is 1/3 filled, and
- F-II, at (96j), is 1/6 filled.
- The positions are so close that a reasonable approximation can be made by eliminating the (96j) site and fully occupying the (24e) site.
- The H-I (32f) site is fully occupied, while the H-II (32f) site is 50% occupied.
- Our original description of the structure (Hicks, 2021) incorrectly used a value of $1/2-x_{5}$ for the position of the H I atom. This rotated the NH$_{4}$ ions by 90° about the $z$-axis from their correct orientation. The currect CIF has the correct value for $x_{5}$.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (4a) | Al I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}$ | (4b) | N I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+\frac{1}{4}a \,\mathbf{\hat{z}}$ | (8c) | N II |
| $\mathbf{B_{4}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{y}}+\frac{3}{4}a \,\mathbf{\hat{z}}$ | (8c) | N II |
| $\mathbf{B_{5}}$ | = | $- x_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}+x_{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}$ | (24e) | F I |
| $\mathbf{B_{6}}$ | = | $x_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}- x_{4} \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}$ | (24e) | F I |
| $\mathbf{B_{7}}$ | = | $x_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}+x_{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{y}}$ | (24e) | F I |
| $\mathbf{B_{8}}$ | = | $- x_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}- x_{4} \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{y}}$ | (24e) | F I |
| $\mathbf{B_{9}}$ | = | $x_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}- x_{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{z}}$ | (24e) | F I |
| $\mathbf{B_{10}}$ | = | $- x_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}+x_{4} \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{z}}$ | (24e) | F I |
| $\mathbf{B_{11}}$ | = | $x_{5} \, \mathbf{a}_{1}+x_{5} \, \mathbf{a}_{2}+x_{5} \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}+a x_{5} \,\mathbf{\hat{y}}+a x_{5} \,\mathbf{\hat{z}}$ | (32f) | H I |
| $\mathbf{B_{12}}$ | = | $x_{5} \, \mathbf{a}_{1}+x_{5} \, \mathbf{a}_{2}- 3 x_{5} \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}- a x_{5} \,\mathbf{\hat{y}}+a x_{5} \,\mathbf{\hat{z}}$ | (32f) | H I |
| $\mathbf{B_{13}}$ | = | $x_{5} \, \mathbf{a}_{1}- 3 x_{5} \, \mathbf{a}_{2}+x_{5} \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}+a x_{5} \,\mathbf{\hat{y}}- a x_{5} \,\mathbf{\hat{z}}$ | (32f) | H I |
| $\mathbf{B_{14}}$ | = | $- 3 x_{5} \, \mathbf{a}_{1}+x_{5} \, \mathbf{a}_{2}+x_{5} \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}- a x_{5} \,\mathbf{\hat{y}}- a x_{5} \,\mathbf{\hat{z}}$ | (32f) | H I |
| $\mathbf{B_{15}}$ | = | $- x_{5} \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{2}+3 x_{5} \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}+a x_{5} \,\mathbf{\hat{y}}- a x_{5} \,\mathbf{\hat{z}}$ | (32f) | H I |
| $\mathbf{B_{16}}$ | = | $- x_{5} \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{2}- x_{5} \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}- a x_{5} \,\mathbf{\hat{y}}- a x_{5} \,\mathbf{\hat{z}}$ | (32f) | H I |
| $\mathbf{B_{17}}$ | = | $- x_{5} \, \mathbf{a}_{1}+3 x_{5} \, \mathbf{a}_{2}- x_{5} \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}- a x_{5} \,\mathbf{\hat{y}}+a x_{5} \,\mathbf{\hat{z}}$ | (32f) | H I |
| $\mathbf{B_{18}}$ | = | $3 x_{5} \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{2}- x_{5} \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}+a x_{5} \,\mathbf{\hat{y}}+a x_{5} \,\mathbf{\hat{z}}$ | (32f) | H I |
| $\mathbf{B_{19}}$ | = | $x_{6} \, \mathbf{a}_{1}+x_{6} \, \mathbf{a}_{2}+x_{6} \, \mathbf{a}_{3}$ | = | $a x_{6} \,\mathbf{\hat{x}}+a x_{6} \,\mathbf{\hat{y}}+a x_{6} \,\mathbf{\hat{z}}$ | (32f) | H II |
| $\mathbf{B_{20}}$ | = | $x_{6} \, \mathbf{a}_{1}+x_{6} \, \mathbf{a}_{2}- 3 x_{6} \, \mathbf{a}_{3}$ | = | $- a x_{6} \,\mathbf{\hat{x}}- a x_{6} \,\mathbf{\hat{y}}+a x_{6} \,\mathbf{\hat{z}}$ | (32f) | H II |
| $\mathbf{B_{21}}$ | = | $x_{6} \, \mathbf{a}_{1}- 3 x_{6} \, \mathbf{a}_{2}+x_{6} \, \mathbf{a}_{3}$ | = | $- a x_{6} \,\mathbf{\hat{x}}+a x_{6} \,\mathbf{\hat{y}}- a x_{6} \,\mathbf{\hat{z}}$ | (32f) | H II |
| $\mathbf{B_{22}}$ | = | $- 3 x_{6} \, \mathbf{a}_{1}+x_{6} \, \mathbf{a}_{2}+x_{6} \, \mathbf{a}_{3}$ | = | $a x_{6} \,\mathbf{\hat{x}}- a x_{6} \,\mathbf{\hat{y}}- a x_{6} \,\mathbf{\hat{z}}$ | (32f) | H II |
| $\mathbf{B_{23}}$ | = | $- x_{6} \, \mathbf{a}_{1}- x_{6} \, \mathbf{a}_{2}+3 x_{6} \, \mathbf{a}_{3}$ | = | $a x_{6} \,\mathbf{\hat{x}}+a x_{6} \,\mathbf{\hat{y}}- a x_{6} \,\mathbf{\hat{z}}$ | (32f) | H II |
| $\mathbf{B_{24}}$ | = | $- x_{6} \, \mathbf{a}_{1}- x_{6} \, \mathbf{a}_{2}- x_{6} \, \mathbf{a}_{3}$ | = | $- a x_{6} \,\mathbf{\hat{x}}- a x_{6} \,\mathbf{\hat{y}}- a x_{6} \,\mathbf{\hat{z}}$ | (32f) | H II |
| $\mathbf{B_{25}}$ | = | $- x_{6} \, \mathbf{a}_{1}+3 x_{6} \, \mathbf{a}_{2}- x_{6} \, \mathbf{a}_{3}$ | = | $a x_{6} \,\mathbf{\hat{x}}- a x_{6} \,\mathbf{\hat{y}}+a x_{6} \,\mathbf{\hat{z}}$ | (32f) | H II |
| $\mathbf{B_{26}}$ | = | $3 x_{6} \, \mathbf{a}_{1}- x_{6} \, \mathbf{a}_{2}- x_{6} \, \mathbf{a}_{3}$ | = | $- a x_{6} \,\mathbf{\hat{x}}+a x_{6} \,\mathbf{\hat{y}}+a x_{6} \,\mathbf{\hat{z}}$ | (32f) | H II |
| $\mathbf{B_{27}}$ | = | $\left(y_{7} + z_{7}\right) \, \mathbf{a}_{1}- \left(y_{7} - z_{7}\right) \, \mathbf{a}_{2}+\left(y_{7} - z_{7}\right) \, \mathbf{a}_{3}$ | = | $a y_{7} \,\mathbf{\hat{y}}+a z_{7} \,\mathbf{\hat{z}}$ | (96j) | F II |
| $\mathbf{B_{28}}$ | = | $- \left(y_{7} - z_{7}\right) \, \mathbf{a}_{1}+\left(y_{7} + z_{7}\right) \, \mathbf{a}_{2}- \left(y_{7} + z_{7}\right) \, \mathbf{a}_{3}$ | = | $- a y_{7} \,\mathbf{\hat{y}}+a z_{7} \,\mathbf{\hat{z}}$ | (96j) | F II |
| $\mathbf{B_{29}}$ | = | $\left(y_{7} - z_{7}\right) \, \mathbf{a}_{1}- \left(y_{7} + z_{7}\right) \, \mathbf{a}_{2}+\left(y_{7} + z_{7}\right) \, \mathbf{a}_{3}$ | = | $a y_{7} \,\mathbf{\hat{y}}- a z_{7} \,\mathbf{\hat{z}}$ | (96j) | F II |
| $\mathbf{B_{30}}$ | = | $- \left(y_{7} + z_{7}\right) \, \mathbf{a}_{1}+\left(y_{7} - z_{7}\right) \, \mathbf{a}_{2}- \left(y_{7} - z_{7}\right) \, \mathbf{a}_{3}$ | = | $- a y_{7} \,\mathbf{\hat{y}}- a z_{7} \,\mathbf{\hat{z}}$ | (96j) | F II |
| $\mathbf{B_{31}}$ | = | $\left(y_{7} - z_{7}\right) \, \mathbf{a}_{1}+\left(y_{7} + z_{7}\right) \, \mathbf{a}_{2}- \left(y_{7} - z_{7}\right) \, \mathbf{a}_{3}$ | = | $a z_{7} \,\mathbf{\hat{x}}+a y_{7} \,\mathbf{\hat{z}}$ | (96j) | F II |
| $\mathbf{B_{32}}$ | = | $- \left(y_{7} + z_{7}\right) \, \mathbf{a}_{1}- \left(y_{7} - z_{7}\right) \, \mathbf{a}_{2}+\left(y_{7} + z_{7}\right) \, \mathbf{a}_{3}$ | = | $a z_{7} \,\mathbf{\hat{x}}- a y_{7} \,\mathbf{\hat{z}}$ | (96j) | F II |
| $\mathbf{B_{33}}$ | = | $\left(y_{7} + z_{7}\right) \, \mathbf{a}_{1}+\left(y_{7} - z_{7}\right) \, \mathbf{a}_{2}- \left(y_{7} + z_{7}\right) \, \mathbf{a}_{3}$ | = | $- a z_{7} \,\mathbf{\hat{x}}+a y_{7} \,\mathbf{\hat{z}}$ | (96j) | F II |
| $\mathbf{B_{34}}$ | = | $- \left(y_{7} - z_{7}\right) \, \mathbf{a}_{1}- \left(y_{7} + z_{7}\right) \, \mathbf{a}_{2}+\left(y_{7} - z_{7}\right) \, \mathbf{a}_{3}$ | = | $- a z_{7} \,\mathbf{\hat{x}}- a y_{7} \,\mathbf{\hat{z}}$ | (96j) | F II |
| $\mathbf{B_{35}}$ | = | $- \left(y_{7} - z_{7}\right) \, \mathbf{a}_{1}+\left(y_{7} - z_{7}\right) \, \mathbf{a}_{2}+\left(y_{7} + z_{7}\right) \, \mathbf{a}_{3}$ | = | $a y_{7} \,\mathbf{\hat{x}}+a z_{7} \,\mathbf{\hat{y}}$ | (96j) | F II |
| $\mathbf{B_{36}}$ | = | $\left(y_{7} + z_{7}\right) \, \mathbf{a}_{1}- \left(y_{7} + z_{7}\right) \, \mathbf{a}_{2}- \left(y_{7} - z_{7}\right) \, \mathbf{a}_{3}$ | = | $- a y_{7} \,\mathbf{\hat{x}}+a z_{7} \,\mathbf{\hat{y}}$ | (96j) | F II |
| $\mathbf{B_{37}}$ | = | $- \left(y_{7} + z_{7}\right) \, \mathbf{a}_{1}+\left(y_{7} + z_{7}\right) \, \mathbf{a}_{2}+\left(y_{7} - z_{7}\right) \, \mathbf{a}_{3}$ | = | $a y_{7} \,\mathbf{\hat{x}}- a z_{7} \,\mathbf{\hat{y}}$ | (96j) | F II |
| $\mathbf{B_{38}}$ | = | $\left(y_{7} - z_{7}\right) \, \mathbf{a}_{1}- \left(y_{7} - z_{7}\right) \, \mathbf{a}_{2}- \left(y_{7} + z_{7}\right) \, \mathbf{a}_{3}$ | = | $- a y_{7} \,\mathbf{\hat{x}}- a z_{7} \,\mathbf{\hat{y}}$ | (96j) | F II |
| $\mathbf{B_{39}}$ | = | $- \left(y_{7} + z_{7}\right) \, \mathbf{a}_{1}+\left(y_{7} - z_{7}\right) \, \mathbf{a}_{2}+\left(y_{7} + z_{7}\right) \, \mathbf{a}_{3}$ | = | $a y_{7} \,\mathbf{\hat{x}}- a z_{7} \,\mathbf{\hat{z}}$ | (96j) | F II |
| $\mathbf{B_{40}}$ | = | $\left(y_{7} - z_{7}\right) \, \mathbf{a}_{1}- \left(y_{7} + z_{7}\right) \, \mathbf{a}_{2}- \left(y_{7} - z_{7}\right) \, \mathbf{a}_{3}$ | = | $- a y_{7} \,\mathbf{\hat{x}}- a z_{7} \,\mathbf{\hat{z}}$ | (96j) | F II |
| $\mathbf{B_{41}}$ | = | $- \left(y_{7} - z_{7}\right) \, \mathbf{a}_{1}+\left(y_{7} + z_{7}\right) \, \mathbf{a}_{2}+\left(y_{7} - z_{7}\right) \, \mathbf{a}_{3}$ | = | $a y_{7} \,\mathbf{\hat{x}}+a z_{7} \,\mathbf{\hat{z}}$ | (96j) | F II |
| $\mathbf{B_{42}}$ | = | $\left(y_{7} + z_{7}\right) \, \mathbf{a}_{1}- \left(y_{7} - z_{7}\right) \, \mathbf{a}_{2}- \left(y_{7} + z_{7}\right) \, \mathbf{a}_{3}$ | = | $- a y_{7} \,\mathbf{\hat{x}}+a z_{7} \,\mathbf{\hat{z}}$ | (96j) | F II |
| $\mathbf{B_{43}}$ | = | $- \left(y_{7} - z_{7}\right) \, \mathbf{a}_{1}- \left(y_{7} + z_{7}\right) \, \mathbf{a}_{2}+\left(y_{7} + z_{7}\right) \, \mathbf{a}_{3}$ | = | $a z_{7} \,\mathbf{\hat{y}}- a y_{7} \,\mathbf{\hat{z}}$ | (96j) | F II |
| $\mathbf{B_{44}}$ | = | $\left(y_{7} + z_{7}\right) \, \mathbf{a}_{1}+\left(y_{7} - z_{7}\right) \, \mathbf{a}_{2}- \left(y_{7} - z_{7}\right) \, \mathbf{a}_{3}$ | = | $a z_{7} \,\mathbf{\hat{y}}+a y_{7} \,\mathbf{\hat{z}}$ | (96j) | F II |
| $\mathbf{B_{45}}$ | = | $- \left(y_{7} + z_{7}\right) \, \mathbf{a}_{1}- \left(y_{7} - z_{7}\right) \, \mathbf{a}_{2}+\left(y_{7} - z_{7}\right) \, \mathbf{a}_{3}$ | = | $- a z_{7} \,\mathbf{\hat{y}}- a y_{7} \,\mathbf{\hat{z}}$ | (96j) | F II |
| $\mathbf{B_{46}}$ | = | $\left(y_{7} - z_{7}\right) \, \mathbf{a}_{1}+\left(y_{7} + z_{7}\right) \, \mathbf{a}_{2}- \left(y_{7} + z_{7}\right) \, \mathbf{a}_{3}$ | = | $- a z_{7} \,\mathbf{\hat{y}}+a y_{7} \,\mathbf{\hat{z}}$ | (96j) | F II |
| $\mathbf{B_{47}}$ | = | $\left(y_{7} - z_{7}\right) \, \mathbf{a}_{1}- \left(y_{7} - z_{7}\right) \, \mathbf{a}_{2}+\left(y_{7} + z_{7}\right) \, \mathbf{a}_{3}$ | = | $a z_{7} \,\mathbf{\hat{x}}+a y_{7} \,\mathbf{\hat{y}}$ | (96j) | F II |
| $\mathbf{B_{48}}$ | = | $- \left(y_{7} + z_{7}\right) \, \mathbf{a}_{1}+\left(y_{7} + z_{7}\right) \, \mathbf{a}_{2}- \left(y_{7} - z_{7}\right) \, \mathbf{a}_{3}$ | = | $a z_{7} \,\mathbf{\hat{x}}- a y_{7} \,\mathbf{\hat{y}}$ | (96j) | F II |
| $\mathbf{B_{49}}$ | = | $\left(y_{7} + z_{7}\right) \, \mathbf{a}_{1}- \left(y_{7} + z_{7}\right) \, \mathbf{a}_{2}+\left(y_{7} - z_{7}\right) \, \mathbf{a}_{3}$ | = | $- a z_{7} \,\mathbf{\hat{x}}+a y_{7} \,\mathbf{\hat{y}}$ | (96j) | F II |
| $\mathbf{B_{50}}$ | = | $- \left(y_{7} - z_{7}\right) \, \mathbf{a}_{1}+\left(y_{7} - z_{7}\right) \, \mathbf{a}_{2}- \left(y_{7} + z_{7}\right) \, \mathbf{a}_{3}$ | = | $- a z_{7} \,\mathbf{\hat{x}}- a y_{7} \,\mathbf{\hat{y}}$ | (96j) | F II |
References
- A. A. Udovenko, N. M. Laptash, and I. G. Maslennikova, Orientation disorder in ammonium elpasolites: Crystal structures of (NH$_{4}$)$_{3}$AlF$_{6}$, (NH$_{4}$)$_{3}$TiOF$_{5}$ and (NH$_{4}$)$_{3}$FeF$_{6}$, J. Fluor. Chem. 124, 5–15 (2003), doi:10.1016/S0022-1139(03)00166-0.
- P. P. Ewald and C. Hermann, eds., Strukturbericht 1913-1928 (Akademische Verlagsgesellschaft M. B. H., Leipzig, 1931).
- C. Hermann, O. Lohrmann, and H. Philipp, eds., Strukturbericht Band II 1928-1932 (Akademische Verlagsgesellschaft M. B. H., Leipzig, 1937).
- C. Gottfried and F. Schossberger, eds., Strukturbericht Band III 1933-1935 (Akademische Verlagsgesellschaft M. B. H., Leipzig, 1937).
- 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, Comput. Mater. Sci. 199, 110450 (2021), doi:10.1016/j.commatsci.2021.110450.
Prototype Generator
aflow --proto=AB30C16D3_cF200_225_a_ej_2f_bc --params=$a,x_{4},x_{5},x_{6},y_{7},z_{7}$