Double Perovskite (Ba2MnWO6) Structure : A2BC6D_cF40_225_c_a_e_b

Picture of Structure; Click for Big Picture
Prototype : Ba2MnO6W
AFLOW prototype label : A2BC6D_cF40_225_c_a_e_b
Strukturbericht designation : None
Pearson symbol : cF40
Space group number : 225
Space group symbol : $Fm\bar{3}m$
AFLOW prototype command : aflow --proto=A2BC6D_cF40_225_c_a_e_b
--params=
$a$,$x_{4}$


Other compounds with this structure

  • Ba2CaWO6, Ba2LiOsO6, Ba2NaOsO6, Bi2FeCrO6, Ca2MnReO6, Cu2TiSiO6, Mn2FeSbO6, Sr2FeMoO6, Sr2ReMoO6, (La0.5Sc0.5)2MnCoO6, and K2NaAlF6 (elpasolite)

  • We use the data taken at room temperature.

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{Mn} \\ \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{W} \\ \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(8c\right) & \mbox{Ba} \\ \mathbf{B}_{4} & = & \frac{3}{4} \, \mathbf{a}_{1} + \frac{3}{4} \, \mathbf{a}_{2} + \frac{3}{4} \, \mathbf{a}_{3} & = & \frac{3}{4}a \, \mathbf{\hat{x}} + \frac{3}{4}a \, \mathbf{\hat{y}} + \frac{3}{4}a \, \mathbf{\hat{z}} & \left(8c\right) & \mbox{Ba} \\ \mathbf{B}_{5} & = & -x_{4} \, \mathbf{a}_{1} + x_{4} \, \mathbf{a}_{2} + x_{4} \, \mathbf{a}_{3} & = & x_{4}a \, \mathbf{\hat{x}} & \left(24e\right) & \mbox{O} \\ \mathbf{B}_{6} & = & x_{4} \, \mathbf{a}_{1}-x_{4} \, \mathbf{a}_{2}-x_{4} \, \mathbf{a}_{3} & = & -x_{4}a \, \mathbf{\hat{x}} & \left(24e\right) & \mbox{O} \\ \mathbf{B}_{7} & = & x_{4} \, \mathbf{a}_{1}-x_{4} \, \mathbf{a}_{2} + x_{4} \, \mathbf{a}_{3} & = & x_{4}a \, \mathbf{\hat{y}} & \left(24e\right) & \mbox{O} \\ \mathbf{B}_{8} & = & -x_{4} \, \mathbf{a}_{1} + x_{4} \, \mathbf{a}_{2}-x_{4} \, \mathbf{a}_{3} & = & -x_{4}a \, \mathbf{\hat{y}} & \left(24e\right) & \mbox{O} \\ \mathbf{B}_{9} & = & x_{4} \, \mathbf{a}_{1} + x_{4} \, \mathbf{a}_{2}-x_{4} \, \mathbf{a}_{3} & = & x_{4}a \, \mathbf{\hat{z}} & \left(24e\right) & \mbox{O} \\ \mathbf{B}_{10} & = & -x_{4} \, \mathbf{a}_{1}-x_{4} \, \mathbf{a}_{2} + x_{4} \, \mathbf{a}_{3} & = & -x_{4}a \, \mathbf{\hat{z}} & \left(24e\right) & \mbox{O} \\ \end{array} \]

References

  • A. K. Azad, S. A. Ivanov, S.–G. Eriksson, J. Eriksen, H. Rundlöf, R. Mathieu, and P. Svedlindh, Synthesis, crystal structure, and magnetic characterization of the double perovskite Ba2MnWO6, Mater. Res. Bull. 36, 2215–2228 (2001), doi:10.1016/S0025-5408(01)00707-3.

Geometry files


Prototype Generator

aflow --proto=A2BC6D_cF40_225_c_a_e_b --params=

Species:

Running:

Output: