DOI: 10.17188/1678017
title: Materials Data on Er3ScS6 by Materials Project

description: Er3ScS6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share a cornercorner with one ErS6 octahedra, corners with two equivalent ScS6 octahedra, edges with two equivalent ErS6 octahedra, and edges with four equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of Er–S bond distances ranging from 2.67–2.87 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.79–2.97 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ScS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with four equivalent ErS6 octahedra, and edges with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Er–S bond distances ranging from 2.63–2.74 Å. Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with three equivalent ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, and edges with four equivalent ScS6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Sc–S bond distances ranging from 2.55–2.68 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Er3+ and one Sc3+ atom. In the second S2- site, S2- is bonded to five Er3+ atoms to form distorted SEr5 trigonal bipyramids that share corners with two equivalent SEr2Sc3 square pyramids, corners with four SEr4 trigonal pyramids, an edgeedge with one SEr2Sc3 square pyramid, edges with two equivalent SEr5 trigonal bipyramids, and edges with two equivalent SEr4 trigonal pyramids. In the third S2- site, S2- is bonded to four Er3+ atoms to form distorted SEr4 trigonal pyramids that share a cornercorner with one SEr5 trigonal bipyramid, corners with five SEr4 trigonal pyramids, edges with two equivalent SEr5 trigonal bipyramids, and edges with two equivalent SEr4 trigonal pyramids. In the fourth S2- site, S2- is bonded to two Er3+ and two equivalent Sc3+ atoms to form distorted SEr2Sc2 trigonal pyramids that share corners with two equivalent SEr2Sc3 square pyramids, corners with three equivalent SEr5 trigonal bipyramids, corners with five SEr4 trigonal pyramids, and edges with three equivalent SEr2Sc3 square pyramids. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to five Er3+ atoms. In the sixth S2- site, S2- is bonded to two equivalent Er3+ and three equivalent Sc3+ atoms to form distorted SEr2Sc3 square pyramids that share corners with two equivalent SEr5 trigonal bipyramids, corners with two equivalent SEr2Sc2 trigonal pyramids, edges with four equivalent SEr2Sc3 square pyramids, an edgeedge with one SEr5 trigonal bipyramid, and edges with three equivalent SEr2Sc2 trigonal pyramids.