Materials Data on MnCr2Se3S by Materials Project

Abstract

Cr2MnSe3S crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to five Se2- and one S2- atom to form CrSe5S octahedra that share corners with six equivalent MnSe5S octahedra, edges with six CrSe5S octahedra, and a faceface with one MnSe5S octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Cr–Se bond distances ranging from 2.51–2.62 Å. The Cr–S bond length is 2.41 Å. In the second Cr3+ site, Cr3+ is bonded to four Se2- and two equivalent S2- atoms to form CrSe4S2 octahedra that share corners with six equivalent MnSe5S octahedra, edges with six CrSe5S octahedra, and a faceface with one MnSe5S octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Cr–Se bond distances ranging from 2.54–2.63 Å. Both Cr–S bond lengths are 2.42 Å. Mn2+ is bonded to five Se2- and one S2- atom to form MnSe5S octahedra that share corners with twelve CrSe5S octahedra, edges with two equivalent MnSe5S octahedra, and faces with two CrSe5S octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Mn–Se bond distances ranging from 2.65–2.70 Å. The Mn–S bond length is 2.50 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Mn2+ atom. In the second Se2- site, Se2- is bonded to three Cr3+ and two equivalent Mn2+ atoms to form distorted SeMn2Cr3 trigonal bipyramids that share corners with two equivalent SeMn2Cr3 square pyramids, corners with five equivalent SMnCr3 trigonal pyramids, edges with three equivalent SeMn2Cr3 square pyramids, edges with two equivalent SeMn2Cr3 trigonal bipyramids, and an edgeedge with one SMnCr3 trigonal pyramid. In the third Se2- site, Se2- is bonded to three Cr3+ and two equivalent Mn2+ atoms to form distorted SeMn2Cr3 square pyramids that share corners with two equivalent SeMn2Cr3 trigonal bipyramids, corners with two equivalent SMnCr3 trigonal pyramids, edges with two equivalent SeMn2Cr3 square pyramids, edges with three equivalent SeMn2Cr3 trigonal bipyramids, and edges with two equivalent SMnCr3 trigonal pyramids. S2- is bonded to three Cr3+ and one Mn2+ atom to form SMnCr3 trigonal pyramids that share corners with two equivalent SeMn2Cr3 square pyramids, corners with five equivalent SeMn2Cr3 trigonal bipyramids, corners with two equivalent SMnCr3 trigonal pyramids, edges with two equivalent SeMn2Cr3 square pyramids, and an edgeedge with one SeMn2Cr3 trigonal bipyramid.