DOI: 10.17188/1731448
title: Materials Data on Y4CrS7 by Materials Project

description: Y4CrS7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.75–3.11 Å. In the second Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share corners with two equivalent CrS6 octahedra, corners with six YS6 octahedra, edges with four YS6 octahedra, and faces with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–69°. There are a spread of Y–S bond distances ranging from 2.71–2.98 Å. In the third Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share a cornercorner with one YS6 octahedra, a cornercorner with one CrS6 octahedra, corners with two equivalent YS7 pentagonal bipyramids, edges with two equivalent YS6 octahedra, and edges with three equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Y–S bond distances ranging from 2.69–2.73 Å. In the fourth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share a cornercorner with one YS6 octahedra, corners with two equivalent CrS6 octahedra, corners with four equivalent YS7 pentagonal bipyramids, edges with two equivalent YS6 octahedra, edges with three equivalent CrS6 octahedra, and an edgeedge with one YS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–50°. There are a spread of Y–S bond distances ranging from 2.67–2.80 Å. Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three YS6 octahedra, corners with two equivalent YS7 pentagonal bipyramids, edges with two equivalent CrS6 octahedra, and edges with three equivalent YS6 octahedra. The corner-sharing octahedra tilt angles range from 3–54°. There are a spread of Cr–S bond distances ranging from 2.44–2.61 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to four Y3+ and one Cr2+ atom to form distorted SY4Cr trigonal bipyramids that share corners with five SY3Cr tetrahedra, corners with two equivalent SY5 trigonal bipyramids, edges with two equivalent SY3Cr2 square pyramids, an edgeedge with one SY4 tetrahedra, and edges with two equivalent SY4Cr trigonal bipyramids. In the second S2- site, S2- is bonded to three Y3+ and two equivalent Cr2+ atoms to form distorted SY3Cr2 square pyramids that share corners with five SY3Cr tetrahedra, corners with two equivalent SY5 trigonal bipyramids, edges with two equivalent SY3Cr2 square pyramids, an edgeedge with one SY3Cr tetrahedra, and edges with three SY4Cr trigonal bipyramids. In the third S2- site, S2- is bonded to five Y3+ atoms to form distorted SY5 trigonal bipyramids that share corners with two equivalent SY3Cr2 square pyramids, corners with four equivalent SY3Cr tetrahedra, corners with two equivalent SY4Cr trigonal bipyramids, an edgeedge with one SY3Cr2 square pyramid, edges with three SY3Cr tetrahedra, and edges with two equivalent SY5 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Y3+ atoms. In the fifth S2- site, S2- is bonded to three Y3+ and one Cr2+ atom to form distorted SY3Cr tetrahedra that share corners with four equivalent SY3Cr2 square pyramids, corners with three SY3Cr tetrahedra, corners with five SY4Cr trigonal bipyramids, an edgeedge with one SY3Cr2 square pyramid, and an edgeedge with one SY5 trigonal bipyramid. In the sixth S2- site, S2- is bonded to four Y3+ atoms to form distorted SY4 tetrahedra that share a cornercorner with one SY3Cr2 square pyramid, corners with three SY3Cr tetrahedra, corners with four equivalent SY4Cr trigonal bipyramids, and edges with three SY4Cr trigonal bipyramids. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Y3+ and two equivalent Cr2+ atoms.