Cooperite (PtS, $B17$) Structure: AB_tP4_131_c_e

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Prototype : PtS
AFLOW prototype label : AB_tP4_131_c_e
Strukturbericht designation : $B17$
Pearson symbol : tP4
Space group number : 131
Space group symbol : $\mbox{P4}_{2}\mbox{/mmc}$
AFLOW prototype command : aflow --proto=AB_tP4_131_c_e
--params=
$a$,$c/a$


  • Actual samples of cooperite have the chemical formula PtS$_{x}$, with $0.9 < x < 1.1$. If there is an excess of platinum, these atoms subsitute for sulfur on the (2e) site, and excess sulfur substitutes for platinum on the (2c) site.

Simple Tetragonal primitive vectors:

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

Basis vectors:

\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & =&\frac12 \, \mathbf{a}_{2}& =&\frac12 \, a \, \mathbf{\hat{y}}& \left(2c\right) & \mbox{Pt} \\ \mathbf{B}_{2} & =&\frac12 \, \mathbf{a}_{1}+ \frac12 \, \mathbf{a}_{3}& =&\frac12 \, a \, \mathbf{\hat{x}}+ \frac12 \, c \, \mathbf{\hat{z}}& \left(2c\right) & \mbox{Pt} \\ \mathbf{B}_{3} & =&\frac14 \, \mathbf{a}_{3}& =&\frac14 \, c \, \mathbf{\hat{z}}& \left(2e\right) & \mbox{S} \\ \mathbf{B}_{4} & =&\frac34 \, \mathbf{a}_{3}& =&\frac34 \, c \, \mathbf{\hat{z}}& \left(2e\right) & \mbox{S} \\ \end{array} \]

References

  • F. Gronvold, H. Haraldsen, and A. Kjekshus, On the Sulfides, Selenides and Tellurides of Platinum, Acta Chem. Scand. 14, 1879–1893 (1960), doi:10.3891/acta.chem.scand.14-1879.

Geometry files


Prototype Generator

aflow --proto=AB_tP4_131_c_e --params=

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