Materials Data on Cr5NiS8 by Materials Project

Cr5NiS8 crystallizes in the triclinic P-1 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 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 48–53°. There are a spread of Cr–S bond distances ranging from 2.33–2.47 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 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 49–54°. There are a spread of Cr–S bond distances ranging from 2.32–2.49 Å. In the third Cr+2.80+ site, Cr+2.80+ is bonded to six S2- atoms to form CrS6 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 48–54°. There are a spread of Cr–S bond distances ranging from 2.40–2.44 Å. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve CrS6 octahedra, edges with two equivalent CrS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ni–S bond distances ranging from 2.38–2.42 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Cr+2.80+ and one Ni2+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.80+ atoms. In the third S2- site, S2- is bonded to four Cr+2.80+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing SCr4Ni trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Cr+2.80+ and one Ni2+ atom.