Materials Data on Cr11NiS16 by Materials Project

Abstract

Cr11NiS16 crystallizes in the triclinic P-1 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 CrS6 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 2.35–2.51 Å. In the second Cr+2.73+ site, Cr+2.73+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six 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 2.35–2.46 Å. In the third 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 CrS6 octahedra, edges with six CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Cr–S bond distances ranging from 2.35–2.50 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 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 46–53°. There are a spread of Cr–S bond distances ranging from 2.33–2.54 Å. In the fifth Cr+2.73+ site, Cr+2.73+ 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 NiS6 octahedra, and faces with two CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cr–S bond distances ranging from 2.42–2.48 Å. In the sixth Cr+2.73+ site, Cr+2.73+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-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. 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 47–52°. There are a spread of Ni–S bond distances ranging from 2.40–2.46 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Cr+2.73+ and one Ni2+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.73+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.73+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.73+ atoms. In the fifth S2- site, S2- is bonded to five Cr+2.73+ 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+2.73+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the seventh S2- site, S2- is bonded to four Cr+2.73+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing SCr4Ni trigonal bipyramids. In the eighth S2- site, S2- is bonded to four Cr+2.73+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing SCr4Ni trigonal bipyramids.