DOI: 10.17188/1746445
title: Materials Data on Yb4CrS7 by Materials Project

description: Yb4CrS7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Yb+2.75+ sites. In the first Yb+2.75+ site, Yb+2.75+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share corners with four YbS6 octahedra, corners with four equivalent CrS6 octahedra, an edgeedge with one CrS6 octahedra, edges with three equivalent YbS6 octahedra, and faces with two equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 17–82°. There are a spread of Yb–S bond distances ranging from 2.74–3.04 Å. In the second Yb+2.75+ site, Yb+2.75+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Yb–S bond distances ranging from 2.78–3.20 Å. In the third Yb+2.75+ site, Yb+2.75+ is bonded to six S2- atoms to form YbS6 octahedra that share a cornercorner with one YbS6 octahedra, a cornercorner with one CrS6 octahedra, corners with two equivalent YbS7 pentagonal bipyramids, edges with two equivalent YbS6 octahedra, and edges with three equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Yb–S bond distances ranging from 2.68–2.79 Å. In the fourth Yb+2.75+ site, Yb+2.75+ is bonded to six S2- atoms to form YbS6 octahedra that share a cornercorner with one YbS6 octahedra, corners with two equivalent CrS6 octahedra, corners with two equivalent YbS7 pentagonal bipyramids, edges with two equivalent YbS6 octahedra, and edges with three equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 9–51°. There are a spread of Yb–S bond distances ranging from 2.67–2.84 Å. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three YbS6 octahedra, corners with four equivalent YbS7 pentagonal bipyramids, edges with two equivalent CrS6 octahedra, edges with three equivalent YbS6 octahedra, and an edgeedge with one YbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 9–52°. There are a spread of Cr–S bond distances ranging from 2.32–2.44 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to four Yb+2.75+ and one Cr3+ atom to form distorted SYb4Cr trigonal bipyramids that share corners with four equivalent SYb4 tetrahedra, corners with two equivalent SYb5 trigonal bipyramids, edges with two equivalent SYb3Cr2 square pyramids, an edgeedge with one SYb4 tetrahedra, and edges with three SYb4Cr trigonal bipyramids. In the second S2- site, S2- is bonded to three Yb+2.75+ and two equivalent Cr3+ atoms to form distorted SYb3Cr2 square pyramids that share a cornercorner with one SYb4 tetrahedra, corners with two equivalent SYb5 trigonal bipyramids, edges with two equivalent SYb3Cr2 square pyramids, and edges with two equivalent SYb4Cr trigonal bipyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Yb+2.75+ atoms. In the fourth S2- site, S2- is bonded to five Yb+2.75+ atoms to form distorted SYb5 trigonal bipyramids that share corners with two equivalent SYb3Cr2 square pyramids, corners with four equivalent SYb4 tetrahedra, corners with two equivalent SYb4Cr trigonal bipyramids, an edgeedge with one SYb4 tetrahedra, and edges with three SYb4Cr trigonal bipyramids. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Yb+2.75+ and one Cr3+ atom. In the sixth S2- site, S2- is bonded to four Yb+2.75+ atoms to form distorted SYb4 tetrahedra that share a cornercorner with one SYb3Cr2 square pyramid, corners with two equivalent SYb4 tetrahedra, corners with eight SYb4Cr trigonal bipyramids, and edges with two SYb4Cr trigonal bipyramids. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Yb+2.75+ and two equivalent Cr3+ atoms.