K$_{2}$BaPO$_{4}$F: ABC2D4E_tI36_140_a_c_h_l_b-001
| Prototype | BaFK$_{2}$O$_{4}$P |
| AFLOW prototype label | ABC2D4E_tI36_140_a_c_h_l_b-001 |
| ICSD | 177882 |
| CCDC | 1848862 |
| Pearson symbol | tI36 |
| Space group number | 140 |
| Space group symbol | $I4/mcm$ |
| AFLOW prototype command |
aflow --proto=ABC2D4E_tI36_140_a_c_h_l_b-001
--params=$a, \allowbreak c/a, \allowbreak x_{4}, \allowbreak x_{5}, \allowbreak z_{5}$ |
Other compounds with this structure
(Ba, Sr)$_{2}$BaGaO$_{4}$F, (Ca, Sr)$_{2}$BaGaO$_{4}$F, Ba$_{2}$CsSnS$_{4}$Cl, Ba$_{2}$KSnS$_{4}$Cl, Ba$_{2}$NaSnS$_{4}$Cl, Ba$_{3}$InS$_{4}$Cl, Ba$_{3}$InSe$_{4}$Cl, Ho$_{3}$PN$_{4}$O, K$_{3}$SO$_{4}$F, K$_{3}$SeO$_{4}$F, Sr$_{3}$AlO$_{4}$F, Sr$_{3}$GaO$_{4}$F
- This is a form of Cs$_{3}$CoCl$_{5}$ (K3$_{1}$) and BaLa$_{2}$ZnO$_{5}$ where the (4a) and (16h) sites contain different species.
- To prevent the proliferation of prototypes we assign both K$_{2}$BaPO$_{4}$F and Sr$_{3}$AlO$_{4}$F structures to this prototype.
- The ICSD assigns all of these to the Cs$_{3}$CoCl$_{5}$ structure type.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}- \frac{1}{2}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}$ | = | $\frac{1}{4}c \,\mathbf{\hat{z}}$ | (4a) | Ba I |
| $\mathbf{B_{2}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}$ | = | $\frac{3}{4}c \,\mathbf{\hat{z}}$ | (4a) | Ba I |
| $\mathbf{B_{3}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (4b) | P I |
| $\mathbf{B_{4}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (4b) | P I |
| $\mathbf{B_{5}}$ | = | $0$ | = | $0$ | (4c) | F I |
| $\mathbf{B_{6}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4c) | F I |
| $\mathbf{B_{7}}$ | = | $\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}+\left(2 x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}+a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{y}}$ | (8h) | K I |
| $\mathbf{B_{8}}$ | = | $- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}- \left(2 x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{y}}$ | (8h) | K I |
| $\mathbf{B_{9}}$ | = | $x_{4} \, \mathbf{a}_{1}- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a x_{4} \,\mathbf{\hat{y}}$ | (8h) | K I |
| $\mathbf{B_{10}}$ | = | $- x_{4} \, \mathbf{a}_{1}+\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{4} \,\mathbf{\hat{y}}$ | (8h) | K I |
| $\mathbf{B_{11}}$ | = | $\left(x_{5} + z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{5} + z_{5}\right) \, \mathbf{a}_{2}+\left(2 x_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}+a \left(x_{5} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (16l) | O I |
| $\mathbf{B_{12}}$ | = | $\left(- x_{5} + z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{5} - z_{5}\right) \, \mathbf{a}_{2}- \left(2 x_{5} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}- a \left(x_{5} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (16l) | O I |
| $\mathbf{B_{13}}$ | = | $\left(x_{5} + z_{5}\right) \, \mathbf{a}_{1}+\left(- x_{5} + z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a \left(x_{5} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a x_{5} \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (16l) | O I |
| $\mathbf{B_{14}}$ | = | $- \left(x_{5} - z_{5}\right) \, \mathbf{a}_{1}+\left(x_{5} + z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a \left(x_{5} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{5} \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (16l) | O I |
| $\mathbf{B_{15}}$ | = | $\left(x_{5} - z_{5}\right) \, \mathbf{a}_{1}- \left(x_{5} + z_{5} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a \left(x_{5} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a x_{5} \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (16l) | O I |
| $\mathbf{B_{16}}$ | = | $- \left(x_{5} + z_{5}\right) \, \mathbf{a}_{1}+\left(x_{5} - z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a \left(x_{5} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{5} \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (16l) | O I |
| $\mathbf{B_{17}}$ | = | $\left(x_{5} - z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{5} - z_{5}\right) \, \mathbf{a}_{2}+\left(2 x_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}+a \left(x_{5} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (16l) | O I |
| $\mathbf{B_{18}}$ | = | $- \left(x_{5} + z_{5} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{5} + z_{5}\right) \, \mathbf{a}_{2}- \left(2 x_{5} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}- a \left(x_{5} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (16l) | O I |
References
- M.-S. Zhang, L.-X. Chang, L. Wang, M. Hojahmat, and M. Abudoureheman, Synthesis, structure and electronic structure calculation of a new perovskite-type phosphate fluoride K$_{2}$BaPO$_{4}$F, Inorg. Chem. Comm. 93, 110–114 (2018), doi:10.1016/j.inoche.2018.05.013.
Found in
- Inorganic Crystal Structure Database. Entry 177882 (K2BaPO4F).
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=ABC2D4E_tI36_140_a_c_h_l_b --params=$a,c/a,x_{4},x_{5},z_{5}$