Pt$_{3}$O$_{4}$ Structure: A4B3_cI14_229_c_b-001
| Prototype | O$_{4}$Pt$_{3}$ |
| AFLOW prototype label | A4B3_cI14_229_c_b-001 |
| ICSD | 27836 |
| CCDC | 1603014 |
| Pearson symbol | cI14 |
| Space group number | 229 |
| Space group symbol | $Im\overline{3}m$ |
| AFLOW prototype command |
aflow --proto=A4B3_cI14_229_c_b-001
--params=$a$ |
- This is a simple defect superstructure of the CsCl ($B2$) structure. One atom has been removed from a $2 \times 2 \times 2$ supercell of CsCl.
- (Muller, 1968) argue that the correct Pt$_{3}$O$_{4}$ structure is NaPt$_{3}$O$_{4}$ with the sodium sites vacant.
- We use a = 6.226Å (Galloni, 1941), but the ICSD entry sets a = 6.238Å.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}- \frac{1}{2}a \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}$ | (6b) | Pt I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}$ | (6b) | Pt I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{z}}$ | (6b) | Pt I |
| $\mathbf{B_{4}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+\frac{1}{4}a \,\mathbf{\hat{z}}$ | (8c) | O I |
| $\mathbf{B_{5}}$ | = | $\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}- \frac{1}{4}a \,\mathbf{\hat{z}}$ | (8c) | O I |
| $\mathbf{B_{6}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}- \frac{1}{4}a \,\mathbf{\hat{y}}+\frac{1}{4}a \,\mathbf{\hat{z}}$ | (8c) | O I |
| $\mathbf{B_{7}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}$ | = | $- \frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+\frac{1}{4}a \,\mathbf{\hat{z}}$ | (8c) | O I |
References
- E. E. Galloni and A. E. R. Jr., The Crystalline Structure of Pt$_3$O$_4$, J. Chem. Phys. 9, 875–877 (1941), doi:10.1063/1.1750860.
- O. Muller and R. Roy, Formation and stability of the platinum and rhodium oxides at high oxygen pressures and the structures of Pt$_3$O$_4$, β-PtO$_2$ and RhO$_2$, J. Less-Common Met. 16, 129–146 (1968), doi:10.1016/0022-5088(68)90070-2.
Found in
- P. Villars and L. Calvert, Pearson's Handbook of Crystallographic Data for Intermetallic Phases (ASM International, Materials Park, OH, 1991), 2nd edn.
First cited in
- M. J. Mehl, D. Hicks, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 1, Comp. Mat. Sci. 136, S1-S828 (2017). (doi=10.1016/j.commatsci.2017.01.017)
Geometry files
Prototype Generator
aflow --proto=A4B3_cI14_229_c_b --params=$a$