Materials Data on Y2ZrS5 by Materials Project

Abstract

Y2ZrS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.82–2.98 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 Y3+ and two equivalent Zr4+ atoms to form distorted SY2Zr2 tetrahedra that share corners with four equivalent SY4Zr square pyramids, corners with six equivalent SY2Zr2 tetrahedra, corners with four SY4Zr trigonal bipyramids, an edgeedge with one SY4Zr square pyramid, an edgeedge with one SY2Zr2 tetrahedra, and edges with four SY4Zr trigonal bipyramids. In the second S2- site, S2- is bonded to four equivalent Y3+ and one Zr4+ atom to form distorted SY4Zr trigonal bipyramids that share corners with five equivalent SY4Zr square pyramids, corners with four equivalent SY2Zr2 tetrahedra, corners with five SY4Zr trigonal bipyramids, edges with two equivalent SY4Zr square pyramids, edges with four equivalent SY2Zr2 tetrahedra, and edges with four equivalent SY4Zr trigonal bipyramids. In the third S2- site, S2- is bonded to four equivalent Y3+ and one Zr4+ atom to form SY4Zr square pyramids that share corners with eight equivalent SY2Zr2 tetrahedra, corners with nine SY4Zr trigonal bipyramids, edges with two equivalent SY4Zr square pyramids, edges with two equivalent SY2Zr2 tetrahedra, edges with three SY4Zr trigonal bipyramids, and a faceface with one SY4Zr trigonal bipyramid. In the fourth S2- site, S2- is bonded to four equivalent Y3+ and one Zr4+ atom to form distorted SY4Zr trigonal bipyramids that share corners with four equivalent SY4Zr square pyramids, corners with four equivalent SY2Zr2 tetrahedra, corners with five SY4Zr trigonal bipyramids, an edgeedge with one SY4Zr square pyramid, edges with four equivalent SY2Zr2 tetrahedra, edges with four equivalent SY4Zr trigonal bipyramids, and a faceface with one SY4Zr square pyramid.