Materials Data on Er3ScS6 by Materials Project
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 six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 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 octahedral tilt angles are 59°. There are a spread of Er–S bond distances ranging from 2.64–2.75 Å. In the second Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with three ErS6 octahedra, edges with two equivalent ErS6 octahedra, and edges with four equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–51°. There are a spread of Er–S bond distances ranging from 2.65–2.95 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, and edges with four equivalent ErS6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Er–S bond distances ranging from 2.66–2.74 Å. Sc3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sc–S bond distances ranging from 2.68–2.98 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Er3+ atoms. In the second S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Sc3+ atoms to form distorted SEr3Sc2 square pyramids that share corners with two equivalent SEr3Sc tetrahedra, corners with two equivalent SEr3Sc2 trigonal bipyramids, corners with three equivalent SEr4 trigonal pyramids, edges with four equivalent SEr3Sc2 square pyramids, edges with three equivalent SEr3Sc tetrahedra, and an edgeedge with one SEr3Sc2 trigonal bipyramid. In the third S2- site, S2- is bonded to four Er3+ atoms to form distorted SEr4 trigonal pyramids that share corners with three equivalent SEr3Sc2 square pyramids, corners with two equivalent SEr3Sc tetrahedra, corners with four equivalent SEr3Sc2 trigonal bipyramids, corners with two equivalent SEr4 trigonal pyramids, an edgeedge with one SEr3Sc2 trigonal bipyramid, and edges with two equivalent SEr4 trigonal pyramids. In the fourth S2- site, S2- is bonded to three Er3+ and two equivalent Sc3+ atoms to form distorted SEr3Sc2 trigonal bipyramids that share corners with two equivalent SEr3Sc2 square pyramids, corners with three equivalent SEr3Sc tetrahedra, corners with four equivalent SEr4 trigonal pyramids, an edgeedge with one SEr3Sc2 square pyramid, edges with two equivalent SEr3Sc2 trigonal bipyramids, and an edgeedge with one SEr4 trigonal pyramid. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Er3+ and three equivalent Sc3+ atoms. In the sixth S2- site, S2- is bonded to three Er3+ and one Sc3+ atom to form distorted SEr3Sc tetrahedra that share corners with two equivalent SEr3Sc2 square pyramids, corners with two equivalent SEr3Sc tetrahedra, corners with three equivalent SEr3Sc2 trigonal bipyramids, corners with two equivalent SEr4 trigonal pyramids, and edges with three equivalent SEr3Sc2 square pyramids.