Materials Data on Ho2ZrS5 by Materials Project

Abstract

Ho2ZrS5 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. Zr4+ is bonded to seven S2- atoms to form distorted edge-sharing ZrS7 pentagonal bipyramids. There are a spread of Zr–S bond distances ranging from 2.53–2.72 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ho3+ and two equivalent Zr4+ atoms to form distorted SHo2Zr2 trigonal pyramids that share corners with four equivalent SHo4Zr square pyramids, corners with four SHo4Zr trigonal bipyramids, corners with six equivalent SHo2Zr2 trigonal pyramids, an edgeedge with one SHo4Zr square pyramid, edges with four SHo4Zr trigonal bipyramids, and an edgeedge with one SHo2Zr2 trigonal pyramid. In the second S2- site, S2- is bonded to four equivalent Ho3+ and one Zr4+ atom to form distorted SHo4Zr trigonal bipyramids that share corners with five equivalent SHo4Zr square pyramids, corners with five SHo4Zr trigonal bipyramids, corners with four equivalent SHo2Zr2 trigonal pyramids, edges with two equivalent SHo4Zr square pyramids, edges with four equivalent SHo4Zr trigonal bipyramids, and edges with four equivalent SHo2Zr2 trigonal pyramids. In the third S2- site, S2- is bonded to four equivalent Ho3+ and one Zr4+ atom to form SHo4Zr square pyramids that share corners with nine SHo4Zr trigonal bipyramids, corners with eight equivalent SHo2Zr2 trigonal pyramids, edges with two equivalent SHo4Zr square pyramids, edges with three SHo4Zr trigonal bipyramids, edges with two equivalent SHo2Zr2 trigonal pyramids, and a faceface with one SHo4Zr trigonal bipyramid. In the fourth S2- site, S2- is bonded to four equivalent Ho3+ and one Zr4+ atom to form distorted SHo4Zr trigonal bipyramids that share corners with four equivalent SHo4Zr square pyramids, corners with five SHo4Zr trigonal bipyramids, corners with four equivalent SHo2Zr2 trigonal pyramids, an edgeedge with one SHo4Zr square pyramid, edges with four equivalent SHo4Zr trigonal bipyramids, edges with four equivalent SHo2Zr2 trigonal pyramids, and a faceface with one SHo4Zr square pyramid.