SiS2 ($C42$) Structure: A2B_oI12_72_j_a

Picture of Structure; Click for Big Picture
Prototype : SiS2
AFLOW prototype label : A2B_oI12_72_j_a
Strukturbericht designation : $C42$
Pearson symbol : oI12
Space group number : 72
Space group symbol : $\mbox{Ibam}$
AFLOW prototype command : aflow --proto=A2B_oI12_72_j_a
--params=
$a$,$b/a$,$c/a$,$x_{2}$,$y_{2}$


Other compounds with this structure

  • SeS2

Body-centered Orthorhombic primitive vectors:

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

Basis vectors:

\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & =& \frac14 \, \mathbf{a}_{1} + \frac14 \, \mathbf{a}_{2}& =& \frac14 \, c \, \mathbf{\hat{z}}& \left(4a\right) & \mbox{Si} \\ \mathbf{B}_{2} & =& \frac34 \, \mathbf{a}_{1} + \frac34 \, \mathbf{a}_{2}& =& \frac34 \, c \, \mathbf{\hat{z}}& \left(4a\right) & \mbox{Si} \\ \mathbf{B}_{3} & =&y_{2} \, \mathbf{a}_{1}+ x_{2} \, \mathbf{a}_{2}+ \left(x_{2} + y_{2}\right) \, \mathbf{a}_{3}& =&x_{2} \, a \, \mathbf{\hat{x}}+ y_{2} \, b \, \mathbf{\hat{y}}& \left(8j\right) & \mbox{S} \\ \mathbf{B}_{4} & =&- y_{2} \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}- \left(x_{2} + y_{2}\right) \, \mathbf{a}_{3}& =&- x_{2} \, a \, \mathbf{\hat{x}}- y_{2} \, b \, \mathbf{\hat{y}}& \left(8j\right) & \mbox{S} \\ \mathbf{B}_{5} & =&\left(\frac12 + y_{2}\right) \, \mathbf{a}_{1}+ \left(\frac12 - x_{2}\right) \, \mathbf{a}_{2}+ \left( - x_{2} + y_{2}\right) \, \mathbf{a}_{3}& =&- x_{2} \, a \, \mathbf{\hat{x}}y_{2} \, b \, \mathbf{\hat{y}}+ \frac12 \, c \, \mathbf{\hat{z}}& \left(8j\right) & \mbox{S} \\ \mathbf{B}_{6} & =&\left(\frac12 - y_{2}\right) \, \mathbf{a}_{1}+ \left(\frac12 + x_{2}\right) \, \mathbf{a}_{2}+ \left(x_{2} - y_{2}\right) \, \mathbf{a}_{3}& =&x_{2} \, a \, \mathbf{\hat{x}}- y_{2} \, b \, \mathbf{\hat{y}}+ \frac12 \, c \, \mathbf{\hat{z}}& \left(8j\right) & \mbox{S} \\ \end{array} \]

References

  • J. Peters and B. Krebs, Silicon disulphide and silicon diselenide: a reinvestigation, Acta Crystallographic B 38, 1270–1272 (1982), doi:10.1107/S0567740882005469.

Geometry files


Prototype Generator

aflow --proto=A2B_oI12_72_j_a --params=

Species:

Running:

Output: