Materials Data on Gd3TiS6 by Materials Project

Abstract

Gd3TiS6 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 TiS6 octahedra, edges with two equivalent TiS6 octahedra, and edges with two equivalent GdS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There are a spread of Gd–S bond distances ranging from 2.76–2.90 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 2.80–3.22 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 2.83–2.97 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with two equivalent TiS6 octahedra and edges with four equivalent GdS7 pentagonal bipyramids. There are two shorter (2.50 Å) and four longer (2.52 Å) Ti–S bond lengths. In the second Ti3+ site, Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent GdS7 pentagonal bipyramids and edges with two equivalent TiS6 octahedra. There are two shorter (2.38 Å) and four longer (2.55 Å) Ti–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three Gd3+ and two equivalent Ti3+ atoms to form distorted SGd3Ti2 trigonal bipyramids that share corners with two equivalent SGd4Ti square pyramids, corners with six SGd3Ti2 trigonal bipyramids, an edgeedge with one SGd4Ti square pyramid, and edges with four SGd3Ti2 trigonal bipyramids. In the second S2- site, S2- is bonded to four Gd3+ and one Ti3+ atom to form distorted SGd4Ti square pyramids that share a cornercorner with one SGd4Ti square pyramid, corners with six SGd3Ti2 trigonal bipyramids, edges with two equivalent SGd4Ti square pyramids, and edges with two SGd3Ti2 trigonal bipyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Gd3+ and two equivalent Ti3+ atoms. In the fourth S2- site, S2- is bonded to five Gd3+ atoms to form distorted SGd5 trigonal bipyramids that share corners with four equivalent SGd4Ti square pyramids, corners with four equivalent SGd3Ti2 trigonal bipyramids, an edgeedge with one SGd4Ti square pyramid, and edges with three SGd3Ti2 trigonal bipyramids. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to five Gd3+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ti3+ atom.