MnPS3 Structure : ABC3_mC20_12_g_i_ij

Picture of Structure; Click for Big Picture
Prototype : MnPS3
AFLOW prototype label : ABC3_mC20_12_g_i_ij
Strukturbericht designation : None
Pearson symbol : mC20
Space group number : 12
Space group symbol : $C2/m$
AFLOW prototype command : aflow --proto=ABC3_mC20_12_g_i_ij
--params=
$a$,$b/a$,$c/a$,$\beta$,$y_{1}$,$x_{2}$,$z_{2}$,$x_{3}$,$z_{3}$,$x_{4}$,$y_{4}$,$z_{4}$


Other compounds with this structure

  • CdPS3, CdPSe3, CoPS3, CoPSe3, FePS3, FePSe3, MnPSe3, NiPS3, and NiPSe3

Base-centered Monoclinic primitive vectors:

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

Basis vectors:

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

References

  • G. Ouvrard, R. Brec, and J. Rouxel, Structural determination of some $M$PS3 layered phases ($M$ = Mn, Fe, Co, Ni and Cd), Mater. Res. Bull. 20, 1181–1189 (1985), doi:10.1016/0025-5408(85)90092-3.

Found in

  • V. Zhukov, S. Alvarez, and D. Novikov, Electronic band structure of the magnetic layered semiconductors $M$PS3 ($M$ = Mn, Fe and Ni), J. Phys. Chem. Solids 57, 647–652 (1996), doi:10.1016/0022-3697(95)00203-0.

Geometry files


Prototype Generator

aflow --proto=ABC3_mC20_12_g_i_ij --params=

Species:

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