Brucite [Mg(OH)2] Structure : A2BC2_hP5_164_d_a_d

Picture of Structure; Click for Big Picture
Prototype : H2MgO2
AFLOW prototype label : A2BC2_hP5_164_d_a_d
Strukturbericht designation : None
Pearson symbol : hP5
Space group number : 164
Space group symbol : $P\bar{3}m1$
AFLOW prototype command : aflow --proto=A2BC2_hP5_164_d_a_d
--params=
$a$,$c/a$,$z_{2}$,$z_{3}$


Other compounds with this structure

  • Ca(OH)2 (portlandite), Fe(OH)2, Mn(OH)2 (pyrochroite), Ni(OH)2 (theophrastite), and $\beta$–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 #164, and these sites are 1/3 occupied.

Trigonal Hexagonal primitive vectors:

\[ \begin{array}{ccc} \mathbf{a}_1 & = & \frac12 \, a \, \mathbf{\hat{x}} - \frac{\sqrt3}2 \, a \, \mathbf{\hat{y}} \\ \mathbf{a}_2 & = & \frac12 \, a \, \mathbf{\hat{x}} + \frac{\sqrt3}2 \, a \, \mathbf{\hat{y}} \\ \mathbf{a}_3 & = & c \, \mathbf{\hat{z}} \\ \end{array} \]

Basis vectors:

\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & = & 0 \, \mathbf{a}_{1} + 0 \, \mathbf{a}_{2} + 0 \, \mathbf{a}_{3} & = & 0 \, \mathbf{\hat{x}} + 0 \, \mathbf{\hat{y}} + 0 \, \mathbf{\hat{z}} & \left(1a\right) & \mbox{Mg} \\ \mathbf{B}_{2} & = & \frac{1}{3} \, \mathbf{a}_{1} + \frac{2}{3} \, \mathbf{a}_{2} + z_{2} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{x}} + \frac{1}{2\sqrt{3}}a \, \mathbf{\hat{y}} + z_{2}c \, \mathbf{\hat{z}} & \left(2d\right) & \mbox{H} \\ \mathbf{B}_{3} & = & \frac{2}{3} \, \mathbf{a}_{1} + \frac{1}{3} \, \mathbf{a}_{2}-z_{2} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{x}}- \frac{1}{2\sqrt{3}}a \, \mathbf{\hat{y}}-z_{2}c \, \mathbf{\hat{z}} & \left(2d\right) & \mbox{H} \\ \mathbf{B}_{4} & = & \frac{1}{3} \, \mathbf{a}_{1} + \frac{2}{3} \, \mathbf{a}_{2} + z_{3} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{x}} + \frac{1}{2\sqrt{3}}a \, \mathbf{\hat{y}} + z_{3}c \, \mathbf{\hat{z}} & \left(2d\right) & \mbox{O} \\ \mathbf{B}_{5} & = & \frac{2}{3} \, \mathbf{a}_{1} + \frac{1}{3} \, \mathbf{a}_{2}-z_{3} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{x}}- \frac{1}{2\sqrt{3}}a \, \mathbf{\hat{y}}-z_{3}c \, \mathbf{\hat{z}} & \left(2d\right) & \mbox{O} \\ \end{array} \]

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. Miner. 22, 200–206 (1995), doi:10.1007/BF00202300.

Geometry files


Prototype Generator

aflow --proto=A2BC2_hP5_164_d_a_d --params=

Species:

Running:

Output: