Cu2Fe[CN]6 Structure: A12B2C_cF60_196_h_bc_a

Picture of Structure; Click for Big Picture
Prototype : Cu2Fe[CN]6
AFLOW prototype label : A12B2C_cF60_196_h_bc_a
Strukturbericht designation : None
Pearson symbol : cF60
Space group number : 196
Space group symbol : $F23$
AFLOW prototype command : aflow --proto=A12B2C_cF60_196_h_bc_a
--params=
$a$,$x_{4}$,$y_{4}$,$z_{4}$


  • The C sites are partially occupied with 0.5C + 0.5N.

Face-centered Cubic primitive vectors:

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

Basis vectors:

\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & = & 0 \, \mathbf{a}_{1} + 0 \, \mathbf{a}_{2} + 0 \, \mathbf{a}_{3} & = & 0 \, \mathbf{\hat{x}} + 0 \, \mathbf{\hat{y}} + 0 \, \mathbf{\hat{z}} & \left(4a\right) & \mbox{Fe} \\ \mathbf{B}_{2} & = & \frac{1}{2} \, \mathbf{a}_{1} + \frac{1}{2} \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{x}} + \frac{1}{2}a \, \mathbf{\hat{y}} + \frac{1}{2}a \, \mathbf{\hat{z}} & \left(4b\right) & \mbox{Cu I} \\ \mathbf{B}_{3} & = & \frac{1}{4} \, \mathbf{a}_{1} + \frac{1}{4} \, \mathbf{a}_{2} + \frac{1}{4} \, \mathbf{a}_{3} & = & \frac{1}{4}a \, \mathbf{\hat{x}} + \frac{1}{4}a \, \mathbf{\hat{y}} + \frac{1}{4}a \, \mathbf{\hat{z}} & \left(4c\right) & \mbox{Cu II} \\ \mathbf{B}_{4} & = & \left(-x_{4}+y_{4}+z_{4}\right) \, \mathbf{a}_{1} + \left(x_{4}-y_{4}+z_{4}\right) \, \mathbf{a}_{2} + \left(x_{4}+y_{4}-z_{4}\right) \, \mathbf{a}_{3} & = & x_{4}a \, \mathbf{\hat{x}} + y_{4}a \, \mathbf{\hat{y}} + z_{4}a \, \mathbf{\hat{z}} & \left(48h\right) & \mbox{C} \\ \mathbf{B}_{5} & = & \left(x_{4}-y_{4}+z_{4}\right) \, \mathbf{a}_{1} + \left(-x_{4}+y_{4}+z_{4}\right) \, \mathbf{a}_{2} + \left(-x_{4}-y_{4}-z_{4}\right) \, \mathbf{a}_{3} & = & -x_{4}a \, \mathbf{\hat{x}}-y_{4}a \, \mathbf{\hat{y}} + z_{4}a \, \mathbf{\hat{z}} & \left(48h\right) & \mbox{C} \\ \mathbf{B}_{6} & = & \left(x_{4}+y_{4}-z_{4}\right) \, \mathbf{a}_{1} + \left(-x_{4}-y_{4}-z_{4}\right) \, \mathbf{a}_{2} + \left(-x_{4}+y_{4}+z_{4}\right) \, \mathbf{a}_{3} & = & -x_{4}a \, \mathbf{\hat{x}} + y_{4}a \, \mathbf{\hat{y}}-z_{4}a \, \mathbf{\hat{z}} & \left(48h\right) & \mbox{C} \\ \mathbf{B}_{7} & = & \left(-x_{4}-y_{4}-z_{4}\right) \, \mathbf{a}_{1} + \left(x_{4}+y_{4}-z_{4}\right) \, \mathbf{a}_{2} + \left(x_{4}-y_{4}+z_{4}\right) \, \mathbf{a}_{3} & = & x_{4}a \, \mathbf{\hat{x}}-y_{4}a \, \mathbf{\hat{y}}-z_{4}a \, \mathbf{\hat{z}} & \left(48h\right) & \mbox{C} \\ \mathbf{B}_{8} & = & \left(x_{4}+y_{4}-z_{4}\right) \, \mathbf{a}_{1} + \left(-x_{4}+y_{4}+z_{4}\right) \, \mathbf{a}_{2} + \left(x_{4}-y_{4}+z_{4}\right) \, \mathbf{a}_{3} & = & z_{4}a \, \mathbf{\hat{x}} + x_{4}a \, \mathbf{\hat{y}} + y_{4}a \, \mathbf{\hat{z}} & \left(48h\right) & \mbox{C} \\ \mathbf{B}_{9} & = & \left(-x_{4}-y_{4}-z_{4}\right) \, \mathbf{a}_{1} + \left(x_{4}-y_{4}+z_{4}\right) \, \mathbf{a}_{2} + \left(-x_{4}+y_{4}+z_{4}\right) \, \mathbf{a}_{3} & = & z_{4}a \, \mathbf{\hat{x}}-x_{4}a \, \mathbf{\hat{y}}-y_{4}a \, \mathbf{\hat{z}} & \left(48h\right) & \mbox{C} \\ \mathbf{B}_{10} & = & \left(-x_{4}+y_{4}+z_{4}\right) \, \mathbf{a}_{1} + \left(x_{4}+y_{4}-z_{4}\right) \, \mathbf{a}_{2} + \left(-x_{4}-y_{4}-z_{4}\right) \, \mathbf{a}_{3} & = & -z_{4}a \, \mathbf{\hat{x}}-x_{4}a \, \mathbf{\hat{y}} + y_{4}a \, \mathbf{\hat{z}} & \left(48h\right) & \mbox{C} \\ \mathbf{B}_{11} & = & \left(x_{4}-y_{4}+z_{4}\right) \, \mathbf{a}_{1} + \left(-x_{4}-y_{4}-z_{4}\right) \, \mathbf{a}_{2} + \left(x_{4}+y_{4}-z_{4}\right) \, \mathbf{a}_{3} & = & -z_{4}a \, \mathbf{\hat{x}} + x_{4}a \, \mathbf{\hat{y}}-y_{4}a \, \mathbf{\hat{z}} & \left(48h\right) & \mbox{C} \\ \mathbf{B}_{12} & = & \left(x_{4}-y_{4}+z_{4}\right) \, \mathbf{a}_{1} + \left(x_{4}+y_{4}-z_{4}\right) \, \mathbf{a}_{2} + \left(-x_{4}+y_{4}+z_{4}\right) \, \mathbf{a}_{3} & = & y_{4}a \, \mathbf{\hat{x}} + z_{4}a \, \mathbf{\hat{y}} + x_{4}a \, \mathbf{\hat{z}} & \left(48h\right) & \mbox{C} \\ \mathbf{B}_{13} & = & \left(-x_{4}+y_{4}+z_{4}\right) \, \mathbf{a}_{1} + \left(-x_{4}-y_{4}-z_{4}\right) \, \mathbf{a}_{2} + \left(x_{4}-y_{4}+z_{4}\right) \, \mathbf{a}_{3} & = & -y_{4}a \, \mathbf{\hat{x}} + z_{4}a \, \mathbf{\hat{y}}-x_{4}a \, \mathbf{\hat{z}} & \left(48h\right) & \mbox{C} \\ \mathbf{B}_{14} & = & \left(-x_{4}-y_{4}-z_{4}\right) \, \mathbf{a}_{1} + \left(-x_{4}+y_{4}+z_{4}\right) \, \mathbf{a}_{2} + \left(x_{4}+y_{4}-z_{4}\right) \, \mathbf{a}_{3} & = & y_{4}a \, \mathbf{\hat{x}}-z_{4}a \, \mathbf{\hat{y}}-x_{4}a \, \mathbf{\hat{z}} & \left(48h\right) & \mbox{C} \\ \mathbf{B}_{15} & = & \left(x_{4}+y_{4}-z_{4}\right) \, \mathbf{a}_{1} + \left(x_{4}-y_{4}+z_{4}\right) \, \mathbf{a}_{2} + \left(-x_{4}-y_{4}-z_{4}\right) \, \mathbf{a}_{3} & = & -y_{4}a \, \mathbf{\hat{x}}-z_{4}a \, \mathbf{\hat{y}} + x_{4}a \, \mathbf{\hat{z}} & \left(48h\right) & \mbox{C} \\ \end{array} \]

References

  • R. Rigamonti, Structure of Cupriferrocyanides I. Copper Ferrocyanide and Potassium Copper Ferrocyanide, Gazz. Chim. Ital. 67, 137–146 (1937).

Found in

  • P. Villars and K. Cenzual, Pearson's Crystal Data – Crystal Structure Database for Inorganic Compounds, ASM International (2013).

Geometry files


Prototype Generator

aflow --proto=A12B2C_cF60_196_h_bc_a --params=

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