α-PdCl$_{2}$ ($C50$) Structure: A2B_oP6_58_g_a-001
| Prototype | Cl$_{2}$Pd |
| AFLOW prototype label | A2B_oP6_58_g_a-001 |
| Strukturbericht designation | $C50$ |
| ICSD | 421213 |
| Pearson symbol | oP6 |
| Space group number | 58 |
| Space group symbol | $Pnnm$ |
| AFLOW prototype command |
aflow --proto=A2B_oP6_58_g_a-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak x_{2}, \allowbreak y_{2}$ |
- PdCl$_{2}$ is known to exist in four different structures at ambient pressure (Evers, 2010):
- We use the data taken by (Evers, 2010) taken at 100K. They implicitly place the Pd atoms at the (2b) Wyckoff position. We have shifted the Pd atoms to the (2a) site.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2a) | Pd I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (2a) | Pd I |
| $\mathbf{B_{3}}$ | = | $x_{2} \, \mathbf{a}_{1}+y_{2} \, \mathbf{a}_{2}$ | = | $a x_{2} \,\mathbf{\hat{x}}+b y_{2} \,\mathbf{\hat{y}}$ | (4g) | Cl I |
| $\mathbf{B_{4}}$ | = | $- x_{2} \, \mathbf{a}_{1}- y_{2} \, \mathbf{a}_{2}$ | = | $- a x_{2} \,\mathbf{\hat{x}}- b y_{2} \,\mathbf{\hat{y}}$ | (4g) | Cl I |
| $\mathbf{B_{5}}$ | = | $- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{2} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b \left(y_{2} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4g) | Cl I |
| $\mathbf{B_{6}}$ | = | $\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{2} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b \left(y_{2} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4g) | Cl I |
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.
Prototype Generator
aflow --proto=A2B_oP6_58_g_a --params=$a,b/a,c/a,x_{2},y_{2}$