SiF4 ($D1_{2}$) Structure: A4B_cI10_217_c_a

Picture of Structure; Click for Big Picture
Prototype : SiF4
AFLOW prototype label : A4B_cI10_217_c_a
Strukturbericht designation : $D1_{2}$
Pearson symbol : cI10
Space group number : 217
Space group symbol : $\mbox{I}\bar{4}\mbox{3m}$
AFLOW prototype command : aflow --proto=A4B_cI10_217_c_a
--params=
$a$,$x_{2}$


  • We determined the lattice constant for this structure from the internal coordinates and the Si–F bond length given in the reference.

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:

\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & = &0 \, \mathbf{a}_{1} + 0 \, \mathbf{a}_{2} + 0 \, \mathbf{a}_{3} & = &0 \mathbf{\hat{x}} + 0 \mathbf{\hat{y}} + 0 \mathbf{\hat{z}} & \left(2a\right) & \mbox{Si} \\ \mathbf{B}_{2} & = &2 x_{2} \, \mathbf{a}_{1}+ 2 x_{2} \, \mathbf{a}_{2}+ 2 x_{2} \, \mathbf{a}_{3}& = &x_{2} \, \, a \, \mathbf{\hat{x}}+ x_{2} \, \, a \, \mathbf{\hat{y}}+ x_{2} \, \, a \, \mathbf{\hat{z}}& \left(8c\right) & \mbox{F} \\ \mathbf{B}_{3} & = &- 2 x_{2} \, \mathbf{a}_{3}& = &- x_{2} \, \, a \, \mathbf{\hat{x}}- x_{2} \, \, a \, \mathbf{\hat{y}}+ x_{2} \, \, a \, \mathbf{\hat{z}}& \left(8c\right) & \mbox{F} \\ \mathbf{B}_{4} & = &- 2 x_{2} \, \mathbf{a}_{2}& = &- x_{2} \, \, a \, \mathbf{\hat{x}}+ x_{2} \, \, a \, \mathbf{\hat{y}}- x_{2} \, \, a \, \mathbf{\hat{z}}& \left(8c\right) & \mbox{F} \\ \mathbf{B}_{5} & = &- 2 x_{2} \, \mathbf{a}_{1}& = &x_{2} \, \, a \, \mathbf{\hat{x}}- x_{2} \, \, a \, \mathbf{\hat{y}}- x_{2} \, \, a \, \mathbf{\hat{z}}& \left(8c\right) & \mbox{F} \\ \end{array} \]

References

Geometry files


Prototype Generator

aflow --proto=A4B_cI10_217_c_a --params=

Species:

Running:

Output: