α-HgO$_{2}$ Structure: AB2_mC6_12_a_i-004
| Prototype | HgO$_{2}$ |
| AFLOW prototype label | AB2_mC6_12_a_i-004 |
| ICSD | 655816 |
| Pearson symbol | mC6 |
| Space group number | 12 |
| Space group symbol | $C2/m$ |
| AFLOW prototype command |
aflow --proto=AB2_mC6_12_a_i-004
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak \beta, \allowbreak x_{2}, \allowbreak z_{2}$ |
- HgO$_{2}$ exists as
- monoclinic $\alpha$–HgO (this structure) and
- orthorhombic $\beta$–HgO$_{2}$.
- $C34$ Calverite, $\alpha$–HgO2 (this structure), and NiO$_{2}$ have the same AFLOW prototype label, AB2_mC6_12_a_i. The structures are generated by the same symmetry operations with different sets of parameters (
--params) specified in their corresponding CIF files.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \cos{\beta} \,\mathbf{\hat{x}}+c \sin{\beta} \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2a) | Hg I |
| $\mathbf{B_{2}}$ | = | $x_{2} \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $\left(a x_{2} + c z_{2} \cos{\beta}\right) \,\mathbf{\hat{x}}+c z_{2} \sin{\beta} \,\mathbf{\hat{z}}$ | (4i) | O I |
| $\mathbf{B_{3}}$ | = | $- x_{2} \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ | = | $- \left(a x_{2} + c z_{2} \cos{\beta}\right) \,\mathbf{\hat{x}}- c z_{2} \sin{\beta} \,\mathbf{\hat{z}}$ | (4i) | O I |
References
- M. Pušelj, Z. Ban, E. Lukačević, and J. Morvaj, On the Preparation of Mercuric Peroxides and Refinement of the α-HgO$_{2}$ Structure, Z. Anorganische und Allgemeine Chemie 528, 191–194 (1985).
Prototype Generator
aflow --proto=AB2_mC6_12_a_i --params=$a,b/a,c/a,\beta,x_{2},z_{2}$