Materials Data on Cr3S4 by Materials Project

Abstract

Cr3S4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cr–S bond distances ranging from 2.45–2.47 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cr–S bond distances ranging from 2.46–2.48 Å. In the third Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cr–S bond distances ranging from 2.37–2.52 Å. In the fourth Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Cr–S bond distances ranging from 2.37–2.52 Å. In the fifth Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cr–S bond distances ranging from 2.37–2.52 Å. In the sixth Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cr–S bond distances ranging from 2.36–2.52 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.67+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.67+ atoms. In the third S2- site, S2- is bonded to five Cr+2.67+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Cr+2.67+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the fifth S2- site, S2- is bonded to five Cr+2.67+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the sixth S2- site, S2- is bonded to five Cr+2.67+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.67+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.67+ atoms.