Carbonyl Sulphide (COS, $F0_{2}$) Structure: ABC_hR3_160_a_a_a

Picture of Structure; Click for Big Picture
Prototype : COS
AFLOW prototype label : ABC_hR3_160_a_a_a
Strukturbericht designation : $F0_{2}$
Pearson symbol : hR3
Space group number : 160
Space group symbol : $R3m$
AFLOW prototype command : aflow --proto=ABC_hR3_160_a_a_a [--hex]
--params=
$a$,$c/a$,$x_{1}$,$x_{2}$,$x_{3}$


  • (Overell, 1982) does not give the Wyckoff positions directly. They are inferred from the C–O and C–S bond lengths. The experimental data was obtained at 90 K.

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:

\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & = & x_{1} \, \mathbf{a}_{1} + x_{1} \, \mathbf{a}_{2} + x_{1} \, \mathbf{a}_{3} & = & x_{1}c \, \mathbf{\hat{z}} & \left(1a\right) & \mbox{C} \\ \mathbf{B}_{2} & = & x_{2} \, \mathbf{a}_{1} + x_{2} \, \mathbf{a}_{2} + x_{2} \, \mathbf{a}_{3} & = & x_{2}c \, \mathbf{\hat{z}} & \left(1a\right) & \mbox{O} \\ \mathbf{B}_{3} & = & x_{3} \, \mathbf{a}_{1} + x_{3} \, \mathbf{a}_{2} + x_{3} \, \mathbf{a}_{3} & = & x_{3}c \, \mathbf{\hat{z}} & \left(1a\right) & \mbox{S} \\ \end{array} \]

References

  • J. S. W. Overell, G. S. Pawley, and B. M. Powell, Powder refinement of carbonyl sulphide, Acta Crystallogr. Sect. B Struct. Sci. 38, 1121–1123 (1982), doi:10.1107/S0567740882005111.

Geometry files


Prototype Generator

aflow --proto=ABC_hR3_160_a_a_a --params=

Species:

Running:

Output: