Materials Data on Cr5NiS8 by Materials Project

Cr5NiS8 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Cr+2.80+ sites. In the first Cr+2.80+ site, Cr+2.80+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent NiS6 octahedra, corners with four equivalent CrS6 octahedra, edges with six CrS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Cr–S bond distances ranging from 2.37–2.45 Å. In the second Cr+2.80+ site, Cr+2.80+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent CrS6 octahedra, corners with four equivalent NiS6 octahedra, edges with six CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Cr–S bond distances ranging from 2.33–2.51 Å. In the third Cr+2.80+ site, Cr+2.80+ 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 47–52°. There are two shorter (2.39 Å) and four longer (2.41 Å) Cr–S bond lengths. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve CrS6 octahedra, edges with two equivalent NiS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are two shorter (2.36 Å) and four longer (2.42 Å) Ni–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.80+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Cr+2.80+ and one Ni2+ atom. In the third S2- site, S2- is bonded to five Cr+2.80+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Cr+2.80+ and two equivalent Ni2+ atoms.