Materials Data on La2HfS5 by Materials Project

Abstract

La2HfS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.10 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 2.57–2.73 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent La3+ and two equivalent Hf4+ atoms to form distorted SLa2Hf2 trigonal pyramids that share corners with four equivalent SLa4Hf square pyramids, corners with four SLa4Hf trigonal bipyramids, corners with six equivalent SLa2Hf2 trigonal pyramids, an edgeedge with one SLa4Hf square pyramid, edges with four SLa4Hf trigonal bipyramids, and an edgeedge with one SLa2Hf2 trigonal pyramid. In the second S2- site, S2- is bonded to four equivalent La3+ and one Hf4+ atom to form distorted SLa4Hf trigonal bipyramids that share corners with five equivalent SLa4Hf square pyramids, corners with five SLa4Hf trigonal bipyramids, corners with four equivalent SLa2Hf2 trigonal pyramids, edges with two equivalent SLa4Hf square pyramids, edges with four equivalent SLa4Hf trigonal bipyramids, and edges with four equivalent SLa2Hf2 trigonal pyramids. In the third S2- site, S2- is bonded to four equivalent La3+ and one Hf4+ atom to form distorted SLa4Hf square pyramids that share corners with nine SLa4Hf trigonal bipyramids, corners with eight equivalent SLa2Hf2 trigonal pyramids, edges with two equivalent SLa4Hf square pyramids, edges with three SLa4Hf trigonal bipyramids, edges with two equivalent SLa2Hf2 trigonal pyramids, and a faceface with one SLa4Hf trigonal bipyramid. In the fourth S2- site, S2- is bonded to four equivalent La3+ and one Hf4+ atom to form distorted SLa4Hf trigonal bipyramids that share corners with four equivalent SLa4Hf square pyramids, corners with five SLa4Hf trigonal bipyramids, corners with four equivalent SLa2Hf2 trigonal pyramids, an edgeedge with one SLa4Hf square pyramid, edges with four equivalent SLa4Hf trigonal bipyramids, edges with four equivalent SLa2Hf2 trigonal pyramids, and a faceface with one SLa4Hf square pyramid.