High-Pressure BaMgF$_{4}$ Structure: AB4C_oC24_63_c_acf_c-002
| Prototype | BaF$_{4}$Mg |
| AFLOW prototype label | AB4C_oC24_63_c_acf_c-002 |
| ICSD | 182599 |
| CCDC | 422927 |
| Pearson symbol | oC24 |
| Space group number | 63 |
| Space group symbol | $Cmcm$ |
| AFLOW prototype command |
aflow --proto=AB4C_oC24_63_c_acf_c-002
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak y_{2}, \allowbreak y_{3}, \allowbreak y_{4}, \allowbreak y_{5}, \allowbreak z_{5}$ |
Other compounds with this structure
NaAlF$_{4}$
- This is the high pressure structure of BaMgF$_{4}$, stable above 5 GPa. Below that pressure it is in the BaZnF$_{4}$ structure. (Posse, 2011)
- The data shown here was taken at 6.08 GPa.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (4a) | F I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4a) | F I |
| $\mathbf{B_{3}}$ | = | $- y_{2} \, \mathbf{a}_{1}+y_{2} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $b y_{2} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (4c) | Ba I |
| $\mathbf{B_{4}}$ | = | $y_{2} \, \mathbf{a}_{1}- y_{2} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $- b y_{2} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (4c) | Ba I |
| $\mathbf{B_{5}}$ | = | $- y_{3} \, \mathbf{a}_{1}+y_{3} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $b y_{3} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (4c) | F II |
| $\mathbf{B_{6}}$ | = | $y_{3} \, \mathbf{a}_{1}- y_{3} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $- b y_{3} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (4c) | F II |
| $\mathbf{B_{7}}$ | = | $- y_{4} \, \mathbf{a}_{1}+y_{4} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $b y_{4} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (4c) | Mg I |
| $\mathbf{B_{8}}$ | = | $y_{4} \, \mathbf{a}_{1}- y_{4} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $- b y_{4} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (4c) | Mg I |
| $\mathbf{B_{9}}$ | = | $- y_{5} \, \mathbf{a}_{1}+y_{5} \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $b y_{5} \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (8f) | F III |
| $\mathbf{B_{10}}$ | = | $y_{5} \, \mathbf{a}_{1}- y_{5} \, \mathbf{a}_{2}+\left(z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- b y_{5} \,\mathbf{\hat{y}}+c \left(z_{5} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8f) | F III |
| $\mathbf{B_{11}}$ | = | $- y_{5} \, \mathbf{a}_{1}+y_{5} \, \mathbf{a}_{2}- \left(z_{5} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $b y_{5} \,\mathbf{\hat{y}}- c \left(z_{5} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8f) | F III |
| $\mathbf{B_{12}}$ | = | $y_{5} \, \mathbf{a}_{1}- y_{5} \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ | = | $- b y_{5} \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (8f) | F III |
References
- J. M. Posse, K. Friese, and A. Grzechnik, Structural stability of BaMF$_{4}$ (M = Mg, Zn and Mn) at high pressures, J. Phys.: Condens. Matter 23, 215401 (2011), doi:10.1088/0953-8984/23/21/215401.
Found in
- Inorganic Crystal Structure Database. Entry 182599 (BaMgF4).
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=AB4C_oC24_63_c_acf_c --params=$a,b/a,c/a,y_{2},y_{3},y_{4},y_{5},z_{5}$