Brucite [Mg(OH)$_{2}$] Structure: A2BC2_hP5_164_d_a_d-001
| Prototype | H$_{2}$MgO$_{2}$ |
| AFLOW prototype label | A2BC2_hP5_164_d_a_d-001 |
| Mineral name | brucite |
| ICSD | 79031 |
| Pearson symbol | hP5 |
| Space group number | 164 |
| Space group symbol | $P\overline{3}m1$ |
| AFLOW prototype command |
aflow --proto=A2BC2_hP5_164_d_a_d-001
--params=$a, \allowbreak c/a, \allowbreak z_{2}, \allowbreak z_{3}$ |
Other compounds with this structure
Ca(OH)$_{2}$ (Portlandite), Fe(OH)$_{2}$, Mn(OH)$_{2}$ (Pyrochroite), Ni(OH)$_{2}$ (Theophrastite), $\beta$-Co(OH)$_{2}$
- We used the data from (Catti, 1995) at ambient pressure. In some Brucite-like materials the hydrogen atoms are displaced to the (6i) Wyckoff positions $(x,-x,z)$ of space group $P3m1$ #164, and these sites are 1/3 occupied.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (1a) | Mg I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (2d) | H I |
| $\mathbf{B_{3}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}- c z_{2} \,\mathbf{\hat{z}}$ | (2d) | H I |
| $\mathbf{B_{4}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (2d) | O I |
| $\mathbf{B_{5}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (2d) | O I |
References
- M. Catti, G. Ferraris, S. Hull, and A. Pavese, Static compression and H disorder in brucite, Mg(OH)$_{2}$, to 11 GPa: a powder neutron diffraction study, Phys. Chem. Min. 22, 200–206 (1995), doi:10.1007/BF00202300.
Prototype Generator
aflow --proto=A2BC2_hP5_164_d_a_d --params=$a,c/a,z_{2},z_{3}$