Sr2NiWO6 Structure : AB6C2D_tI20_87_a_eh_d_b

Picture of Structure; Click for Big Picture
Prototype : NiO6Sr2W
AFLOW prototype label : AB6C2D_tI20_87_a_eh_d_b
Strukturbericht designation : None
Pearson symbol : tI20
Space group number : 87
Space group symbol : $I4/m$
AFLOW prototype command : aflow --proto=AB6C2D_tI20_87_a_eh_d_b
--params=
$a$,$c/a$,$z_{4}$,$x_{5}$,$y_{5}$


Other compounds with this structure

  • Sr2MgWO6

  • This double perovskite crystal is the ground state structure of Sr2NiWO6. Above 300 °C, it transforms into the cubic perovskite $E2_{1}$ structure. (Iwanga, 2000) places the strontium atoms on the ($4c$) Wyckoff position, but gives the coordinates for the ($4d$) site. The interatomic distances they give with this structure are consistent with the (4d) site.

Body-centered Tetragonal primitive vectors:

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

Basis vectors:

\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & = & 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(2a\right) & \mbox{Ni} \\ \mathbf{B}_{2} & = & \frac{1}{2} \, \mathbf{a}_{1} + \frac{1}{2} \, \mathbf{a}_{2} & = & \frac{1}{2}c \, \mathbf{\hat{z}} & \left(2b\right) & \mbox{W} \\ \mathbf{B}_{3} & = & \frac{3}{4} \, \mathbf{a}_{1} + \frac{1}{4} \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{y}} + \frac{1}{4}c \, \mathbf{\hat{z}} & \left(4d\right) & \mbox{Sr} \\ \mathbf{B}_{4} & = & \frac{1}{4} \, \mathbf{a}_{1} + \frac{3}{4} \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{x}} + \frac{1}{4}c \, \mathbf{\hat{z}} & \left(4d\right) & \mbox{Sr} \\ \mathbf{B}_{5} & = & z_{4} \, \mathbf{a}_{1} + z_{4} \, \mathbf{a}_{2} & = & z_{4}c \, \mathbf{\hat{z}} & \left(4e\right) & \mbox{O I} \\ \mathbf{B}_{6} & = & -z_{4} \, \mathbf{a}_{1}-z_{4} \, \mathbf{a}_{2} & = & -z_{4}c \, \mathbf{\hat{z}} & \left(4e\right) & \mbox{O I} \\ \mathbf{B}_{7} & = & y_{5} \, \mathbf{a}_{1} + x_{5} \, \mathbf{a}_{2} + \left(x_{5}+y_{5}\right) \, \mathbf{a}_{3} & = & x_{5}a \, \mathbf{\hat{x}} + y_{5}a \, \mathbf{\hat{y}} & \left(8h\right) & \mbox{O II} \\ \mathbf{B}_{8} & = & -y_{5} \, \mathbf{a}_{1}-x_{5} \, \mathbf{a}_{2} + \left(-x_{5}-y_{5}\right) \, \mathbf{a}_{3} & = & -x_{5}a \, \mathbf{\hat{x}}-y_{5}a \, \mathbf{\hat{y}} & \left(8h\right) & \mbox{O II} \\ \mathbf{B}_{9} & = & x_{5} \, \mathbf{a}_{1}-y_{5} \, \mathbf{a}_{2} + \left(x_{5}-y_{5}\right) \, \mathbf{a}_{3} & = & -y_{5}a \, \mathbf{\hat{x}} + x_{5}a \, \mathbf{\hat{y}} & \left(8h\right) & \mbox{O II} \\ \mathbf{B}_{10} & = & -x_{5} \, \mathbf{a}_{1} + y_{5} \, \mathbf{a}_{2} + \left(-x_{5}+y_{5}\right) \, \mathbf{a}_{3} & = & y_{5}a \, \mathbf{\hat{x}}-x_{5}a \, \mathbf{\hat{y}} & \left(8h\right) & \mbox{O II} \\ \end{array} \]

References

  • D. Iwanaga, Y. Inaguma, and M. Itoh, Structure and Magnetic Properties of Sr2Ni$A$O6 ($A$ = W, Te), Mater. Res. Bull. 35, 449–457 (2000), doi:10.1016/S0025-5408(00)00222-1.

Geometry files


Prototype Generator

aflow --proto=AB6C2D_tI20_87_a_eh_d_b --params=

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