Cd(OH)Cl ($E0_{3}$) Structure : ABCD_hP8_186_b_b_a_a

Picture of Structure; Click for Big Picture
Prototype : CdClHO
AFLOW prototype label : ABCD_hP8_186_b_b_a_a
Strukturbericht designation : $E0_{3}$
Pearson symbol : hP8
Space group number : 186
Space group symbol : $P6_{3}mc$
AFLOW prototype command : aflow --proto=ABCD_hP8_186_b_b_a_a
--params=
$a$,$c/a$,$z_{1}$,$z_{2}$,$z_{3}$,$z_{4}$


  • Early determinations of this structure did not locate the hydrogen atoms. (Cudennec, 2000) state that H atom coordinates were calculated for Cd(OH)Cl.

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:

\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & = & z_{1} \, \mathbf{a}_{3} & = & z_{1}c \, \mathbf{\hat{z}} & \left(2a\right) & \mbox{H} \\ \mathbf{B}_{2} & = & \left(\frac{1}{2} +z_{1}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{2} +z_{1}\right)c \, \mathbf{\hat{z}} & \left(2a\right) & \mbox{H} \\ \mathbf{B}_{3} & = & z_{2} \, \mathbf{a}_{3} & = & z_{2}c \, \mathbf{\hat{z}} & \left(2a\right) & \mbox{O} \\ \mathbf{B}_{4} & = & \left(\frac{1}{2} +z_{2}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{2} +z_{2}\right)c \, \mathbf{\hat{z}} & \left(2a\right) & \mbox{O} \\ \mathbf{B}_{5} & = & \frac{1}{3} \, \mathbf{a}_{1} + \frac{2}{3} \, \mathbf{a}_{2} + z_{3} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{x}} + \frac{1}{2\sqrt{3}}a \, \mathbf{\hat{y}} + z_{3}c \, \mathbf{\hat{z}} & \left(2b\right) & \mbox{Cd} \\ \mathbf{B}_{6} & = & \frac{2}{3} \, \mathbf{a}_{1} + \frac{1}{3} \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{3}\right) \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{x}}- \frac{1}{2\sqrt{3}}a \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{3}\right)c \, \mathbf{\hat{z}} & \left(2b\right) & \mbox{Cd} \\ \mathbf{B}_{7} & = & \frac{1}{3} \, \mathbf{a}_{1} + \frac{2}{3} \, \mathbf{a}_{2} + z_{4} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{x}} + \frac{1}{2\sqrt{3}}a \, \mathbf{\hat{y}} + z_{4}c \, \mathbf{\hat{z}} & \left(2b\right) & \mbox{Cl} \\ \mathbf{B}_{8} & = & \frac{2}{3} \, \mathbf{a}_{1} + \frac{1}{3} \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{4}\right) \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{x}}- \frac{1}{2\sqrt{3}}a \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{4}\right)c \, \mathbf{\hat{z}} & \left(2b\right) & \mbox{Cl} \\ \end{array} \]

References

  • Y. Cudennec, A. Riou, Y. Gérault, and A. Lecerf, Synthesis and Crystal Structures of Cd(OH)Cl and Cu(OH)Cl and Relationship to Brucite Type, J. Solid State Chem. 151, 308–312 (2000), doi:10.1006/jssc.2000.8659.

Geometry files


Prototype Generator

aflow --proto=ABCD_hP8_186_b_b_a_a --params=

Species:

Running:

Output: