Materials Data on Ho3CrS6 by Materials Project

Abstract

Ho3CrS6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.75–2.94 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.75–3.04 Å. In the third Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share a cornercorner with one CrS6 octahedra, edges with two equivalent CrS6 octahedra, and edges with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ho–S bond distances ranging from 2.71–2.85 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 HoS7 pentagonal bipyramids. There are two shorter (2.41 Å) and four longer (2.46 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 HoS7 pentagonal bipyramids and edges with two equivalent CrS6 octahedra. There are two shorter (2.35 Å) and four longer (2.49 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 Ho3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Ho3+ and two equivalent Cr3+ atoms. In the third S2- site, S2- is bonded to three Ho3+ and one Cr3+ atom to form distorted SHo3Cr trigonal pyramids that share corners with two equivalent SHo4Cr square pyramids, corners with five SHo5 trigonal bipyramids, corners with three equivalent SHo3Cr trigonal pyramids, and a faceface with one SHo5 trigonal bipyramid. In the fourth S2- site, S2- is bonded to five Ho3+ atoms to form distorted SHo5 trigonal bipyramids that share corners with four equivalent SHo4Cr square pyramids, a cornercorner with one SHo3Cr2 trigonal bipyramid, corners with two equivalent SHo3Cr trigonal pyramids, an edgeedge with one SHo4Cr square pyramid, edges with four SHo5 trigonal bipyramids, and a faceface with one SHo3Cr trigonal pyramid. In the fifth S2- site, S2- is bonded to four Ho3+ and one Cr3+ atom to form distorted SHo4Cr square pyramids that share a cornercorner with one SHo4Cr square pyramid, corners with four equivalent SHo5 trigonal bipyramids, corners with two equivalent SHo3Cr trigonal pyramids, edges with two equivalent SHo4Cr square pyramids, and edges with five SHo5 trigonal bipyramids. In the sixth S2- site, S2- is bonded to three Ho3+ and two equivalent Cr3+ atoms to form distorted SHo3Cr2 trigonal bipyramids that share corners with five SHo5 trigonal bipyramids, corners with three equivalent SHo3Cr trigonal pyramids, edges with four equivalent SHo4Cr square pyramids, and edges with three SHo3Cr2 trigonal bipyramids.