CaSi2 ($C12$) Structure : AB2_hR6_166_c_2c

Picture of Structure; Click for Big Picture
Prototype : CaSi2
AFLOW prototype label : AB2_hR6_166_c_2c
Strukturbericht designation : $C12$
Pearson symbol : hR6
Space group number : 166
Space group symbol : $R\bar{3}m$
AFLOW prototype command : aflow --proto=AB2_hR6_166_c_2c
--params=
$a$,$c/a$,$x_{1}$,$x_{2}$,$x_{3}$


Other compounds with this structure

  • CaGe2

Rhombohedral primitive vectors:

\[ \begin{array}{ccc} \mathbf{a}_1 & = & ~ \frac12 \, a \, \mathbf{\hat{x}} - \frac{1}{2\sqrt{3}} \, a \, \mathbf{\hat{y}} + \frac13 \, c \, \mathbf{\hat{z}} \\ \mathbf{a}_2 & = & \frac{1}{\sqrt{3}} \, a \, \mathbf{\hat{y}} + \frac13 \, c \, \mathbf{\hat{z}} \\ \mathbf{a}_3 & = & - \frac12 \, a \, \mathbf{\hat{x}} - \frac{1}{2\sqrt{3}} \, a \, \mathbf{\hat{y}} + \frac13 \, c \, \mathbf{\hat{z}} \\ \end{array} \]

Basis vectors:

\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & = & x_{1} \, \mathbf{a}_{1} + x_{1} \, \mathbf{a}_{2} + x_{1} \, \mathbf{a}_{3} & = & x_{1}c \, \mathbf{\hat{z}} & \left(2c\right) & \mbox{Ca} \\ \mathbf{B}_{2} & = & -x_{1} \, \mathbf{a}_{1}-x_{1} \, \mathbf{a}_{2}-x_{1} \, \mathbf{a}_{3} & = & -x_{1}c \, \mathbf{\hat{z}} & \left(2c\right) & \mbox{Ca} \\ \mathbf{B}_{3} & = & x_{2} \, \mathbf{a}_{1} + x_{2} \, \mathbf{a}_{2} + x_{2} \, \mathbf{a}_{3} & = & x_{2}c \, \mathbf{\hat{z}} & \left(2c\right) & \mbox{Si I} \\ \mathbf{B}_{4} & = & -x_{2} \, \mathbf{a}_{1}-x_{2} \, \mathbf{a}_{2}-x_{2} \, \mathbf{a}_{3} & = & -x_{2}c \, \mathbf{\hat{z}} & \left(2c\right) & \mbox{Si I} \\ \mathbf{B}_{5} & = & x_{3} \, \mathbf{a}_{1} + x_{3} \, \mathbf{a}_{2} + x_{3} \, \mathbf{a}_{3} & = & x_{3}c \, \mathbf{\hat{z}} & \left(2c\right) & \mbox{Si II} \\ \mathbf{B}_{6} & = & -x_{3} \, \mathbf{a}_{1}-x_{3} \, \mathbf{a}_{2}-x_{3} \, \mathbf{a}_{3} & = & -x_{3}c \, \mathbf{\hat{z}} & \left(2c\right) & \mbox{Si II} \\ \end{array} \]

References

  • S. M. Castillo, Z. Tang, A. P. Litvinchuk, and A. M. Guloy, Lattice Dynamics of the Rhombohedral Polymorphs of CaSi2, Inorg. Chem. 55, 10203–10207 (2016), doi:10.1021/acs.inorgchem.6b01399.

Geometry files


Prototype Generator

aflow --proto=AB2_hR6_166_c_2c --params=

Species:

Running:

Output: