Low Temperature HCl Structure: AB_oC8_36_a_a-001
| Prototype | ClH |
| AFLOW prototype label | AB_oC8_36_a_a-001 |
| ICSD | 27037 |
| Pearson symbol | oC8 |
| Space group number | 36 |
| Space group symbol | $Cmc2_1$ |
| AFLOW prototype command |
aflow --proto=AB_oC8_36_a_a-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak y_{1}, \allowbreak z_{1}, \allowbreak y_{2}, \allowbreak z_{2}$ |
- We use the 77.4K data for deuterium chloride from (Sándor, 1967). They gave the data in the $Bb2_{1}m$ setting of space group #36. We used FINDSYM to transform this to the standard $Cmc2_{1}$ setting.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $- y_{1} \, \mathbf{a}_{1}+y_{1} \, \mathbf{a}_{2}+z_{1} \, \mathbf{a}_{3}$ | = | $b y_{1} \,\mathbf{\hat{y}}+c z_{1} \,\mathbf{\hat{z}}$ | (4a) | Cl I |
| $\mathbf{B_{2}}$ | = | $y_{1} \, \mathbf{a}_{1}- y_{1} \, \mathbf{a}_{2}+\left(z_{1} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- b y_{1} \,\mathbf{\hat{y}}+c \left(z_{1} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4a) | Cl I |
| $\mathbf{B_{3}}$ | = | $- y_{2} \, \mathbf{a}_{1}+y_{2} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $b y_{2} \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (4a) | H I |
| $\mathbf{B_{4}}$ | = | $y_{2} \, \mathbf{a}_{1}- y_{2} \, \mathbf{a}_{2}+\left(z_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- b y_{2} \,\mathbf{\hat{y}}+c \left(z_{2} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4a) | H I |
References
- E. Sándor and R. F. C. Farrow, Crystal Structure of Solid Hydrogen Chloride and Deuterium Chloride, Nature 213, 217–218 (1967), doi:10.1038/213171a0.
Prototype Generator
aflow --proto=AB_oC8_36_a_a --params=$a,b/a,c/a,y_{1},z_{1},y_{2},z_{2}$