δ-Pd$_{2}$Cl Structure: A2B_mP6_10_mn_bc-001
| Prototype | Cl$_{2}$Pd |
| AFLOW prototype label | A2B_mP6_10_mn_bc-001 |
| ICSD | 421220 |
| CCDC | 1733320 |
| Pearson symbol | mP6 |
| Space group number | 10 |
| Space group symbol | $P2/m$ |
| AFLOW prototype command |
aflow --proto=A2B_mP6_10_mn_bc-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak \beta, \allowbreak x_{3}, \allowbreak z_{3}, \allowbreak x_{4}, \allowbreak z_{4}$ |
- PdCl$_{2}$ is known to exist in four different structures at ambient pressure (Evers, 2010):
- (Evers, 2010) use the unique-axis c setting of space group $P2/m$ #10. We have switched this to our standard unique-axis b setting. Data was taken at 793K.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \cos{\beta} \,\mathbf{\hat{x}}+c \sin{\beta} \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}b \,\mathbf{\hat{y}}$ | (1b) | Pd I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \cos{\beta} \,\mathbf{\hat{x}}+\frac{1}{2}c \sin{\beta} \,\mathbf{\hat{z}}$ | (1c) | Pd II |
| $\mathbf{B_{3}}$ | = | $x_{3} \, \mathbf{a}_{1}+z_{3} \, \mathbf{a}_{3}$ | = | $\left(a x_{3} + c z_{3} \cos{\beta}\right) \,\mathbf{\hat{x}}+c z_{3} \sin{\beta} \,\mathbf{\hat{z}}$ | (2m) | Cl I |
| $\mathbf{B_{4}}$ | = | $- x_{3} \, \mathbf{a}_{1}- z_{3} \, \mathbf{a}_{3}$ | = | $- \left(a x_{3} + c z_{3} \cos{\beta}\right) \,\mathbf{\hat{x}}- c z_{3} \sin{\beta} \,\mathbf{\hat{z}}$ | (2m) | Cl I |
| $\mathbf{B_{5}}$ | = | $x_{4} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $\left(a x_{4} + c z_{4} \cos{\beta}\right) \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}+c z_{4} \sin{\beta} \,\mathbf{\hat{z}}$ | (2n) | Cl II |
| $\mathbf{B_{6}}$ | = | $- x_{4} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $- \left(a x_{4} + c z_{4} \cos{\beta}\right) \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}- c z_{4} \sin{\beta} \,\mathbf{\hat{z}}$ | (2n) | Cl II |
References
- J.Evers, W. Beck, M. Göbel, S. Jakob, P. Mayer, G. Oehlinger, M. Rotter, and T. Klapötke, The Structures of δ-PdCl$_{2}$ and γ-PdCl$_{2}$: Phases with Negative Thermal Expansion in One Direction, Angew. Chem. Int. Ed. 49, 5677–5682 (2010), doi:10.1002/anie.201000680.
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=A2B_mP6_10_mn_bc --params=$a,b/a,c/a,\beta,x_{3},z_{3},x_{4},z_{4}$