H$_{3}$Cl (400 GPa) Structure: AB3_mP16_10_mn_3m3n-001
| Prototype | ClH$_{3}$ |
| AFLOW prototype label | AB3_mP16_10_mn_3m3n-001 |
| ICSD | none |
| Pearson symbol | mP16 |
| Space group number | 10 |
| Space group symbol | $P2/m$ |
| AFLOW prototype command |
aflow --proto=AB3_mP16_10_mn_3m3n-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak \beta, \allowbreak x_{1}, \allowbreak z_{1}, \allowbreak x_{2}, \allowbreak z_{2}, \allowbreak x_{3}, \allowbreak z_{3}, \allowbreak x_{4}, \allowbreak z_{4}, \allowbreak x_{5}, \allowbreak z_{5}, \allowbreak x_{6}, \allowbreak z_{6}, \allowbreak x_{7}, \allowbreak z_{7}, \allowbreak x_{8}, \allowbreak z_{8}$ |
- This structure was found via first-principles calculations. The data presented here was computed at a pressure of 400 GPa.
- (Zeng, 2017) do not provide a value for $\beta$, so it is assumed to be near $90^\circ$. Using exactly $90^\circ$ results in space group $Pnnm$ #58, so we set $\beta =91^\circ$, yielding the proposed space group $P2/m$ #10.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \cos{\beta} \,\mathbf{\hat{x}}+c \sin{\beta} \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $x_{1} \, \mathbf{a}_{1}+z_{1} \, \mathbf{a}_{3}$ | = | $\left(a x_{1} + c z_{1} \cos{\beta}\right) \,\mathbf{\hat{x}}+c z_{1} \sin{\beta} \,\mathbf{\hat{z}}$ | (2m) | Cl I |
| $\mathbf{B_{2}}$ | = | $- x_{1} \, \mathbf{a}_{1}- z_{1} \, \mathbf{a}_{3}$ | = | $- \left(a x_{1} + c z_{1} \cos{\beta}\right) \,\mathbf{\hat{x}}- c z_{1} \sin{\beta} \,\mathbf{\hat{z}}$ | (2m) | Cl I |
| $\mathbf{B_{3}}$ | = | $x_{2} \, \mathbf{a}_{1}+z_{2} \, \mathbf{a}_{3}$ | = | $\left(a x_{2} + c z_{2} \cos{\beta}\right) \,\mathbf{\hat{x}}+c z_{2} \sin{\beta} \,\mathbf{\hat{z}}$ | (2m) | H I |
| $\mathbf{B_{4}}$ | = | $- x_{2} \, \mathbf{a}_{1}- z_{2} \, \mathbf{a}_{3}$ | = | $- \left(a x_{2} + c z_{2} \cos{\beta}\right) \,\mathbf{\hat{x}}- c z_{2} \sin{\beta} \,\mathbf{\hat{z}}$ | (2m) | H I |
| $\mathbf{B_{5}}$ | = | $x_{3} \, \mathbf{a}_{1}+z_{3} \, \mathbf{a}_{3}$ | = | $\left(a x_{3} + c z_{3} \cos{\beta}\right) \,\mathbf{\hat{x}}+c z_{3} \sin{\beta} \,\mathbf{\hat{z}}$ | (2m) | H II |
| $\mathbf{B_{6}}$ | = | $- x_{3} \, \mathbf{a}_{1}- z_{3} \, \mathbf{a}_{3}$ | = | $- \left(a x_{3} + c z_{3} \cos{\beta}\right) \,\mathbf{\hat{x}}- c z_{3} \sin{\beta} \,\mathbf{\hat{z}}$ | (2m) | H II |
| $\mathbf{B_{7}}$ | = | $x_{4} \, \mathbf{a}_{1}+z_{4} \, \mathbf{a}_{3}$ | = | $\left(a x_{4} + c z_{4} \cos{\beta}\right) \,\mathbf{\hat{x}}+c z_{4} \sin{\beta} \,\mathbf{\hat{z}}$ | (2m) | H III |
| $\mathbf{B_{8}}$ | = | $- x_{4} \, \mathbf{a}_{1}- z_{4} \, \mathbf{a}_{3}$ | = | $- \left(a x_{4} + c z_{4} \cos{\beta}\right) \,\mathbf{\hat{x}}- c z_{4} \sin{\beta} \,\mathbf{\hat{z}}$ | (2m) | H III |
| $\mathbf{B_{9}}$ | = | $x_{5} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $\left(a x_{5} + c z_{5} \cos{\beta}\right) \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}+c z_{5} \sin{\beta} \,\mathbf{\hat{z}}$ | (2n) | Cl II |
| $\mathbf{B_{10}}$ | = | $- x_{5} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ | = | $- \left(a x_{5} + c z_{5} \cos{\beta}\right) \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}- c z_{5} \sin{\beta} \,\mathbf{\hat{z}}$ | (2n) | Cl II |
| $\mathbf{B_{11}}$ | = | $x_{6} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $\left(a x_{6} + c z_{6} \cos{\beta}\right) \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}+c z_{6} \sin{\beta} \,\mathbf{\hat{z}}$ | (2n) | H IV |
| $\mathbf{B_{12}}$ | = | $- x_{6} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}$ | = | $- \left(a x_{6} + c z_{6} \cos{\beta}\right) \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}- c z_{6} \sin{\beta} \,\mathbf{\hat{z}}$ | (2n) | H IV |
| $\mathbf{B_{13}}$ | = | $x_{7} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+z_{7} \, \mathbf{a}_{3}$ | = | $\left(a x_{7} + c z_{7} \cos{\beta}\right) \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}+c z_{7} \sin{\beta} \,\mathbf{\hat{z}}$ | (2n) | H V |
| $\mathbf{B_{14}}$ | = | $- x_{7} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}- z_{7} \, \mathbf{a}_{3}$ | = | $- \left(a x_{7} + c z_{7} \cos{\beta}\right) \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}- c z_{7} \sin{\beta} \,\mathbf{\hat{z}}$ | (2n) | H V |
| $\mathbf{B_{15}}$ | = | $x_{8} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+z_{8} \, \mathbf{a}_{3}$ | = | $\left(a x_{8} + c z_{8} \cos{\beta}\right) \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}+c z_{8} \sin{\beta} \,\mathbf{\hat{z}}$ | (2n) | H VI |
| $\mathbf{B_{16}}$ | = | $- x_{8} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}- z_{8} \, \mathbf{a}_{3}$ | = | $- \left(a x_{8} + c z_{8} \cos{\beta}\right) \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}- c z_{8} \sin{\beta} \,\mathbf{\hat{z}}$ | (2n) | H VI |
References
- Q. Zeng, S. Yu, D. Li, A. R. Oganov, and G. Frapper, Emergence of novel hydrogen chlorides under high pressure, Phys. Chem. Chem. Phys. 19, 8236–8242 (2017), doi:10.1039/C6CP08708F.
Prototype Generator
aflow --proto=AB3_mP16_10_mn_3m3n --params=$a,b/a,c/a,\beta,x_{1},z_{1},x_{2},z_{2},x_{3},z_{3},x_{4},z_{4},x_{5},z_{5},x_{6},z_{6},x_{7},z_{7},x_{8},z_{8}$