Materials Data on Yb3CrS6 by Materials Project

Abstract

Yb3CrS6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.76–3.00 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to nine S2- atoms. There are a spread of Yb–S bond distances ranging from 2.76–3.40 Å. In the third Yb3+ site, Yb3+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share a cornercorner with one CrS6 octahedra, edges with two equivalent CrS6 octahedra, and edges with two equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 19°. There are a spread of Yb–S bond distances ranging from 2.74–2.89 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with two equivalent CrS6 octahedra and edges with four equivalent YbS7 pentagonal bipyramids. There are two shorter (2.38 Å) and four longer (2.39 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent YbS7 pentagonal bipyramids and edges with two equivalent CrS6 octahedra. There are two shorter (2.26 Å) and four longer (2.40 Å) Cr–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Yb3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Yb3+ and two equivalent Cr3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Yb3+ and one Cr3+ atom. In the fourth S2- site, S2- is bonded to five Yb3+ atoms to form distorted SYb5 square pyramids that share corners with four equivalent SYb4Cr trigonal bipyramids, edges with two equivalent SYb5 square pyramids, and an edgeedge with one SYb4Cr trigonal bipyramid. In the fifth S2- site, S2- is bonded to four Yb3+ and one Cr3+ atom to form distorted SYb4Cr trigonal bipyramids that share corners with four equivalent SYb5 square pyramids, a cornercorner with one SYb4Cr trigonal bipyramid, an edgeedge with one SYb5 square pyramid, and edges with two equivalent SYb4Cr trigonal bipyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three Yb3+ and two equivalent Cr3+ atoms.