Materials Data on Mn2Cr13S20 by Materials Project

Abstract

Cr13Mn2S20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Cr+2.77+ sites. In the first Cr+2.77+ site, Cr+2.77+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with twelve CrS6 octahedra, an edgeedge with one CrS6 octahedra, an edgeedge with one MnS6 octahedra, and faces with two CrS6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Cr–S bond distances ranging from 2.38–2.45 Å. In the second Cr+2.77+ site, Cr+2.77+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with twelve CrS6 octahedra, edges with two equivalent MnS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Cr–S bond distances ranging from 2.39–2.45 Å. In the third Cr+2.77+ site, Cr+2.77+ is bonded to six S2- atoms to form distorted CrS6 octahedra that share corners with three CrS6 octahedra, corners with three equivalent MnS6 octahedra, edges with six CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Cr–S bond distances ranging from 2.25–2.50 Å. In the fourth Cr+2.77+ site, Cr+2.77+ is bonded to six S2- atoms to form distorted CrS6 octahedra that share a cornercorner with one MnS6 octahedra, corners with five CrS6 octahedra, edges with six CrS6 octahedra, and a faceface with one MnS6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Cr–S bond distances ranging from 2.25–2.51 Å. In the fifth Cr+2.77+ site, Cr+2.77+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one MnS6 octahedra, corners with five CrS6 octahedra, edges with six CrS6 octahedra, and a faceface with one MnS6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Cr–S bond distances ranging from 2.26–2.49 Å. In the sixth Cr+2.77+ site, Cr+2.77+ is bonded to six S2- atoms to form distorted CrS6 octahedra that share corners with three CrS6 octahedra, corners with three equivalent MnS6 octahedra, edges with six CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Cr–S bond distances ranging from 2.25–2.49 Å. In the seventh Cr+2.77+ site, Cr+2.77+ is bonded to six S2- atoms to form distorted CrS6 octahedra that share corners with two equivalent CrS6 octahedra, corners with four equivalent MnS6 octahedra, edges with six CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Cr–S bond distances ranging from 2.25–2.50 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with twelve CrS6 octahedra, edges with two CrS6 octahedra, and faces with two CrS6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Mn–S bond distances ranging from 2.38–2.49 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Cr+2.77+ and one Mn2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Cr+2.77+ and one Mn2+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Cr+2.77+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Cr+2.77+ and one Mn2+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Cr+2.77+ and one Mn2+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Cr+2.77+ and one Mn2+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Cr+2.77+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Cr+2.77+ and one Mn2+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to four Cr+2.77+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to four Cr+2.77+ atoms.