Materials Data on Gd3ScS6 by Materials Project

Abstract

Gd3ScS6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share a cornercorner with one ScS6 octahedra, edges with two equivalent ScS6 octahedra, and edges with two equivalent GdS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Gd–S bond distances ranging from 2.72–2.89 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.77–3.15 Å. In the third Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.81–2.98 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share edges with two equivalent ScS6 octahedra and edges with four equivalent GdS7 pentagonal bipyramids. There are two shorter (2.56 Å) and four longer (2.58 Å) Sc–S bond lengths. In the second Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with two equivalent GdS7 pentagonal bipyramids and edges with two equivalent ScS6 octahedra. There are two shorter (2.46 Å) and four longer (2.62 Å) Sc–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three Gd3+ and one Sc3+ atom to form distorted SGd3Sc trigonal pyramids that share corners with two equivalent SGd4Sc square pyramids, corners with four SGd5 trigonal bipyramids, corners with three equivalent SGd3Sc trigonal pyramids, edges with two equivalent SGd3Sc2 trigonal bipyramids, and a faceface with one SGd5 trigonal bipyramid. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Gd3+ and two equivalent Sc3+ atoms. In the third S2- site, S2- is bonded to five Gd3+ atoms to form distorted SGd5 trigonal bipyramids that share corners with four equivalent SGd4Sc square pyramids, corners with four equivalent SGd3Sc2 trigonal bipyramids, corners with two equivalent SGd3Sc trigonal pyramids, an edgeedge with one SGd4Sc square pyramid, edges with three SGd5 trigonal bipyramids, and a faceface with one SGd3Sc trigonal pyramid. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Gd3+ atoms. In the fifth S2- site, S2- is bonded to three Gd3+ and two equivalent Sc3+ atoms to form distorted SGd3Sc2 trigonal bipyramids that share corners with two equivalent SGd4Sc square pyramids, corners with six SGd5 trigonal bipyramids, corners with two equivalent SGd3Sc trigonal pyramids, an edgeedge with one SGd4Sc square pyramid, edges with four SGd5 trigonal bipyramids, and edges with two equivalent SGd3Sc trigonal pyramids. In the sixth S2- site, S2- is bonded to four Gd3+ and one Sc3+ atom to form distorted SGd4Sc square pyramids that share a cornercorner with one SGd4Sc square pyramid, corners with six SGd5 trigonal bipyramids, corners with two equivalent SGd3Sc trigonal pyramids, edges with two equivalent SGd4Sc square pyramids, and edges with two SGd5 trigonal bipyramids.