Materials Data on Gd2HfS5 by Materials Project

Abstract

Gd2HfS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.84–3.02 Å. Hf4+ is bonded to seven S2- atoms to form distorted edge-sharing HfS7 pentagonal bipyramids. There are a spread of Hf–S bond distances ranging from 2.53–2.70 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Gd3+ and two equivalent Hf4+ atoms to form distorted SGd2Hf2 trigonal pyramids that share corners with four equivalent SGd4Hf square pyramids, corners with four SGd4Hf trigonal bipyramids, corners with six equivalent SGd2Hf2 trigonal pyramids, an edgeedge with one SGd4Hf square pyramid, edges with four SGd4Hf trigonal bipyramids, and an edgeedge with one SGd2Hf2 trigonal pyramid. In the second S2- site, S2- is bonded to four equivalent Gd3+ and one Hf4+ atom to form distorted SGd4Hf trigonal bipyramids that share corners with five equivalent SGd4Hf square pyramids, corners with five SGd4Hf trigonal bipyramids, corners with four equivalent SGd2Hf2 trigonal pyramids, edges with two equivalent SGd4Hf square pyramids, edges with four equivalent SGd4Hf trigonal bipyramids, and edges with four equivalent SGd2Hf2 trigonal pyramids. In the third S2- site, S2- is bonded to four equivalent Gd3+ and one Hf4+ atom to form distorted SGd4Hf square pyramids that share corners with nine SGd4Hf trigonal bipyramids, corners with eight equivalent SGd2Hf2 trigonal pyramids, edges with two equivalent SGd4Hf square pyramids, edges with three SGd4Hf trigonal bipyramids, edges with two equivalent SGd2Hf2 trigonal pyramids, and a faceface with one SGd4Hf trigonal bipyramid. In the fourth S2- site, S2- is bonded to four equivalent Gd3+ and one Hf4+ atom to form distorted SGd4Hf trigonal bipyramids that share corners with four equivalent SGd4Hf square pyramids, corners with five SGd4Hf trigonal bipyramids, corners with four equivalent SGd2Hf2 trigonal pyramids, an edgeedge with one SGd4Hf square pyramid, edges with four equivalent SGd4Hf trigonal bipyramids, edges with four equivalent SGd2Hf2 trigonal pyramids, and a faceface with one SGd4Hf square pyramid.