FePSe3 Structure: ABC3_hR10_146_2a_2a_2b

Picture of Structure; Click for Big Picture
Prototype : FePSe3
AFLOW prototype label : ABC3_hR10_146_2a_2a_2b
Strukturbericht designation : None
Pearson symbol : hR10
Space group number : 146
Space group symbol : $R3$
AFLOW prototype command : aflow --proto=ABC3_hR10_146_2a_2a_2b [--hex]
--params=
$a$,$c/a$,$x_{1}$,$x_{2}$,$x_{3}$,$x_{4}$,$x_{5}$,$y_{5}$,$z_{5}$,$x_{6}$,$y_{6}$,$z_{6}$


Rhombohedral primitive vectors:

\[ \begin{array}{ccc} \mathbf{a}_1 & = & ~ \frac12 \, a \, \mathbf{\hat{x}} - \frac{1}{2\sqrt{3}} \, a \, \mathbf{\hat{y}} + \frac13 \, c \, \mathbf{\hat{z}} \\ \mathbf{a}_2 & = & \frac{1}{\sqrt{3}} \, a \, \mathbf{\hat{y}} + \frac13 \, c \, \mathbf{\hat{z}} \\ \mathbf{a}_3 & = & - \frac12 \, a \, \mathbf{\hat{x}} - \frac{1}{2\sqrt{3}} \, a \, \mathbf{\hat{y}} + \frac13 \, c \, \mathbf{\hat{z}} \\ \end{array} \]

Basis vectors:

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

References

  • W. Klingen, G. Eulenberger, and H. Hahn, Uber die Kristallstrukturen von Fe2P2Se6 und Fe2P2S6, Z. Anorg. Allg. Chem. 401, 97–112 (1973), doi:10.1002/zaac.19734010113.

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=ABC3_hR10_146_2a_2a_2b --params=

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