Materials Data on Ho2HfS5 by Materials Project

Abstract

Ho2HfS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.80–2.98 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 2.51–2.69 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ho3+ and two equivalent Hf4+ atoms to form distorted SHo2Hf2 trigonal pyramids that share corners with four equivalent SHo4Hf square pyramids, corners with four SHo4Hf trigonal bipyramids, corners with six equivalent SHo2Hf2 trigonal pyramids, an edgeedge with one SHo4Hf square pyramid, edges with four SHo4Hf trigonal bipyramids, and an edgeedge with one SHo2Hf2 trigonal pyramid. In the second S2- site, S2- is bonded to four equivalent Ho3+ and one Hf4+ atom to form distorted SHo4Hf trigonal bipyramids that share corners with five equivalent SHo4Hf square pyramids, corners with five SHo4Hf trigonal bipyramids, corners with four equivalent SHo2Hf2 trigonal pyramids, edges with two equivalent SHo4Hf square pyramids, edges with four equivalent SHo4Hf trigonal bipyramids, and edges with four equivalent SHo2Hf2 trigonal pyramids. In the third S2- site, S2- is bonded to four equivalent Ho3+ and one Hf4+ atom to form SHo4Hf square pyramids that share corners with nine SHo4Hf trigonal bipyramids, corners with eight equivalent SHo2Hf2 trigonal pyramids, edges with two equivalent SHo4Hf square pyramids, edges with three SHo4Hf trigonal bipyramids, edges with two equivalent SHo2Hf2 trigonal pyramids, and a faceface with one SHo4Hf trigonal bipyramid. In the fourth S2- site, S2- is bonded to four equivalent Ho3+ and one Hf4+ atom to form distorted SHo4Hf trigonal bipyramids that share corners with four equivalent SHo4Hf square pyramids, corners with five SHo4Hf trigonal bipyramids, corners with four equivalent SHo2Hf2 trigonal pyramids, an edgeedge with one SHo4Hf square pyramid, edges with four equivalent SHo4Hf trigonal bipyramids, edges with four equivalent SHo2Hf2 trigonal pyramids, and a faceface with one SHo4Hf square pyramid.