Materials Data on Cr11NiS16 by Materials Project

Cr11NiS16 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Cr+2.73+ sites. In the first Cr+2.73+ site, Cr+2.73+ 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 CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–S bond distances ranging from 2.32–2.55 Å. In the second Cr+2.73+ site, Cr+2.73+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Cr–S bond distances ranging from 2.35–2.51 Å. In the third Cr+2.73+ site, Cr+2.73+ is bonded to six S2- atoms to form a mixture of corner, edge, 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 2.35–2.51 Å. In the fourth Cr+2.73+ site, Cr+2.73+ 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 NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Cr–S bond distances ranging from 2.39–2.45 Å. In the fifth Cr+2.73+ site, Cr+2.73+ is bonded to six S2- atoms to form a mixture of corner, edge, 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 2.44–2.46 Å. In the sixth Cr+2.73+ site, Cr+2.73+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are two shorter (2.42 Å) and four longer (2.45 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 46–51°. There are two shorter (2.39 Å) and four longer (2.45 Å) Ni–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to five Cr+2.73+ atoms to form distorted edge-sharing SCr5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Cr+2.73+ atoms to form a mixture of distorted corner and edge-sharing SCr5 trigonal bipyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Cr+2.73+ atoms. In the fourth S2- site, S2- is bonded to three equivalent Cr+2.73+ and two equivalent Ni2+ atoms to form a mixture of distorted corner and edge-sharing SCr3Ni2 trigonal bipyramids. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Cr+2.73+ and one Ni2+ atom. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.73+ atoms. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.73+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.73+ atoms.