Materials Data on Tb3CrS6 by Materials Project

Abstract

Tb3CrS6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.78–2.97 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.78–3.07 Å. In the third Tb3+ site, Tb3+ is bonded to seven S2- atoms to form distorted TbS7 pentagonal bipyramids that share a cornercorner with one CrS6 octahedra, edges with two equivalent CrS6 octahedra, and edges with two equivalent TbS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of Tb–S bond distances ranging from 2.73–2.87 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 TbS7 pentagonal bipyramids. There are two shorter (2.41 Å) and four longer (2.47 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 TbS7 pentagonal bipyramids and edges with two equivalent CrS6 octahedra. There are two shorter (2.35 Å) and four longer (2.50 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 Tb3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Tb3+ and two equivalent Cr3+ atoms. In the third S2- site, S2- is bonded to three Tb3+ and one Cr3+ atom to form distorted STb3Cr trigonal pyramids that share corners with two equivalent STb4Cr square pyramids, corners with five STb5 trigonal bipyramids, corners with three equivalent STb3Cr trigonal pyramids, and a faceface with one STb5 trigonal bipyramid. In the fourth S2- site, S2- is bonded to five Tb3+ atoms to form distorted STb5 trigonal bipyramids that share corners with four equivalent STb4Cr square pyramids, a cornercorner with one STb3Cr2 trigonal bipyramid, corners with two equivalent STb3Cr trigonal pyramids, an edgeedge with one STb4Cr square pyramid, edges with four STb5 trigonal bipyramids, and a faceface with one STb3Cr trigonal pyramid. In the fifth S2- site, S2- is bonded to four Tb3+ and one Cr3+ atom to form distorted STb4Cr square pyramids that share a cornercorner with one STb4Cr square pyramid, corners with four equivalent STb5 trigonal bipyramids, corners with two equivalent STb3Cr trigonal pyramids, edges with two equivalent STb4Cr square pyramids, and edges with five STb5 trigonal bipyramids. In the sixth S2- site, S2- is bonded to three Tb3+ and two equivalent Cr3+ atoms to form distorted STb3Cr2 trigonal bipyramids that share corners with five STb5 trigonal bipyramids, corners with three equivalent STb3Cr trigonal pyramids, edges with four equivalent STb4Cr square pyramids, and edges with three STb3Cr2 trigonal bipyramids.