Skutterudite (CoAs3, $D0_{2}$) Structure: A3B_cI32_204_g_c

Picture of Structure; Click for Big Picture
Prototype : CoAs3
AFLOW prototype label : A3B_cI32_204_g_c
Strukturbericht designation : $D0_{2}$
Pearson symbol : cI32
Space group number : 204
Space group symbol : $\mbox{Im}\bar{3}$
AFLOW prototype command : aflow --proto=A3B_cI32_204_g_c
--params=
$a$,$y_{2}$,$z_{2}$


Other compounds with this structure

  • (Fe,Ni)As3, IrAs3, RhAs3, CoP3, IrP3, NiP3, PdP3, CoSb3, IrSb3, and RhSb3

  • Useful skutterudites have iron and nickel alloyed with cobalt.

Body-centered Cubic primitive vectors:

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

Basis vectors:

\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & = &\frac12 \, \mathbf{a}_{1}+ \frac12 \, \mathbf{a}_{2}+ \frac12 \, \mathbf{a}_{3}& = &\frac14 \, a \, \mathbf{\hat{x}}+ \frac14 \, a \, \mathbf{\hat{y}}+ \frac14 \, a \, \mathbf{\hat{z}}& \left(8c\right) & \mbox{Co} \\ \mathbf{B}_{2} & = &\frac12 \, \mathbf{a}_{3}& = &\frac14 \, a \, \mathbf{\hat{x}}+ \frac14 \, a \, \mathbf{\hat{y}}+ \frac34 \, a \, \mathbf{\hat{z}}& \left(8c\right) & \mbox{Co} \\ \mathbf{B}_{3} & = &\frac12 \, \mathbf{a}_{2}& = &\frac14 \, a \, \mathbf{\hat{x}}+ \frac34 \, a \, \mathbf{\hat{y}}+ \frac14 \, a \, \mathbf{\hat{z}}& \left(8c\right) & \mbox{Co} \\ \mathbf{B}_{4} & = &\frac12 \, \mathbf{a}_{1}& = &\frac34 \, a \, \mathbf{\hat{x}}+ \frac14 \, a \, \mathbf{\hat{y}}+ \frac14 \, a \, \mathbf{\hat{z}}& \left(8c\right) & \mbox{Co} \\ \mathbf{B}_{5} & = &\left(y_{2} + z_{2}\right) \, \mathbf{a}_{1}+ z_{2} \, \mathbf{a}_{2}+ y_{2} \, \mathbf{a}_{3}& = &y_{2} \, a \, \mathbf{\hat{y}}+ z_{2} \, a \, \mathbf{\hat{z}}& \left(24g\right) & \mbox{As} \\ \mathbf{B}_{6} & = &\left(z_{2} - y_{2}\right) \, \mathbf{a}_{1}+ z_{2} \, \mathbf{a}_{2}- y_{2} \, \mathbf{a}_{3}& = &- y_{2} \, a \, \mathbf{\hat{y}}+ z_{2} \, a \, \mathbf{\hat{z}}& \left(24g\right) & \mbox{As} \\ \mathbf{B}_{7} & = &\left(y_{2} - z_{2}\right) \, \mathbf{a}_{1}- z_{2} \, \mathbf{a}_{2}+ y_{2} \, \mathbf{a}_{3}& = &y_{2} \, a \, \mathbf{\hat{y}}- z_{2} \, a \, \mathbf{\hat{z}}& \left(24g\right) & \mbox{As} \\ \mathbf{B}_{8} & = &- \left(y_{2} + z_{2}\right) \, \mathbf{a}_{1}- z_{2} \, \mathbf{a}_{2}- y_{2} \, \mathbf{a}_{3}& = &- y_{2} \, a \, \mathbf{\hat{y}}- z_{2} \, a \, \mathbf{\hat{z}}& \left(24g\right) & \mbox{As} \\ \mathbf{B}_{9} & = &y_{2} \, \mathbf{a}_{1}+ \left(y_{2} + z_{2}\right) \, \mathbf{a}_{2}+ z_{2} \, \mathbf{a}_{3}& = &z_{2} \, a \, \mathbf{\hat{x}}+ y_{2} \, a \, \mathbf{\hat{z}}& \left(24g\right) & \mbox{As} \\ \mathbf{B}_{10} & = &- y_{2} \, \mathbf{a}_{1}+ \left(z_{2} - y_{2}\right) \, \mathbf{a}_{2}+ z_{2} \, \mathbf{a}_{3}& = &z_{2} \, a \, \mathbf{\hat{x}}- y_{2} \, a \, \mathbf{\hat{z}}& \left(24g\right) & \mbox{As} \\ \mathbf{B}_{11} & = &y_{2} \, \mathbf{a}_{1}+ \left(y_{2} - z_{2}\right) \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}& = &- z_{2} \, a \, \mathbf{\hat{x}}+ y_{2} \, a \, \mathbf{\hat{z}}& \left(24g\right) & \mbox{As} \\ \mathbf{B}_{12} & = &- y_{2} \, \mathbf{a}_{1}- \left(y_{2} + z_{2}\right) \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}& = &- z_{2} \, a \, \mathbf{\hat{x}}- y_{2} \, a \, \mathbf{\hat{z}}& \left(24g\right) & \mbox{As} \\ \mathbf{B}_{13} & = &z_{2} \, \mathbf{a}_{1}+ y_{2} \, \mathbf{a}_{2}+ \left(y_{2} + z_{2}\right) \, \mathbf{a}_{3}& = &y_{2} \, a \, \mathbf{\hat{x}}+ z_{2} \, a \, \mathbf{\hat{y}}& \left(24g\right) & \mbox{As} \\ \mathbf{B}_{14} & = &z_{2} \, \mathbf{a}_{1}- y_{2} \, \mathbf{a}_{2}+ \left(z_{2} - y_{2}\right) \, \mathbf{a}_{3}& = &- y_{2} \, a \, \mathbf{\hat{x}}+ z_{2} \, a \, \mathbf{\hat{y}}& \left(24g\right) & \mbox{As} \\ \mathbf{B}_{15} & = &- z_{2} \, \mathbf{a}_{1}+ y_{2} \, \mathbf{a}_{2}+ \left(y_{2} - z_{2}\right) \, \mathbf{a}_{3}& = &y_{2} \, a \, \mathbf{\hat{x}}- z_{2} \, a \, \mathbf{\hat{y}}& \left(24g\right) & \mbox{As} \\ \mathbf{B}_{16} & = &- z_{2} \, \mathbf{a}_{1}- y_{2} \, \mathbf{a}_{2}- \left(y_{2} + z_{2}\right) \, \mathbf{a}_{3}& = &- y_{2} \, a \, \mathbf{\hat{x}}- z_{2} \, a \, \mathbf{\hat{y}}& \left(24g\right) & \mbox{As} \\ \end{array} \]

References

  • N. Mandel and J. Donohue, The refinement of the crystal structure of skutterudite, CoAs3, Acta Crystallogr. Sect. B Struct. Sci. 27, 2288–2289 (1971), doi:10.1107/S0567740871005727.

Geometry files


Prototype Generator

aflow --proto=A3B_cI32_204_g_c --params=

Species:

Running:

Output: