Materials Data on Gd2ZrS5 by Materials Project

Abstract

Gd2ZrS5 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 2.84–3.01 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 2.53–2.71 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Gd3+ and two equivalent Zr4+ atoms to form distorted SGd2Zr2 trigonal pyramids that share corners with four equivalent SGd4Zr square pyramids, corners with four SGd4Zr trigonal bipyramids, corners with six equivalent SGd2Zr2 trigonal pyramids, an edgeedge with one SGd4Zr square pyramid, edges with four SGd4Zr trigonal bipyramids, and an edgeedge with one SGd2Zr2 trigonal pyramid. In the second S2- site, S2- is bonded to four equivalent Gd3+ and one Zr4+ atom to form distorted SGd4Zr trigonal bipyramids that share corners with five equivalent SGd4Zr square pyramids, corners with five SGd4Zr trigonal bipyramids, corners with four equivalent SGd2Zr2 trigonal pyramids, edges with two equivalent SGd4Zr square pyramids, edges with four equivalent SGd4Zr trigonal bipyramids, and edges with four equivalent SGd2Zr2 trigonal pyramids. In the third S2- site, S2- is bonded to four equivalent Gd3+ and one Zr4+ atom to form SGd4Zr square pyramids that share corners with nine SGd4Zr trigonal bipyramids, corners with eight equivalent SGd2Zr2 trigonal pyramids, edges with two equivalent SGd4Zr square pyramids, edges with three SGd4Zr trigonal bipyramids, edges with two equivalent SGd2Zr2 trigonal pyramids, and a faceface with one SGd4Zr trigonal bipyramid. In the fourth S2- site, S2- is bonded to four equivalent Gd3+ and one Zr4+ atom to form distorted SGd4Zr trigonal bipyramids that share corners with four equivalent SGd4Zr square pyramids, corners with five SGd4Zr trigonal bipyramids, corners with four equivalent SGd2Zr2 trigonal pyramids, an edgeedge with one SGd4Zr square pyramid, edges with four equivalent SGd4Zr trigonal bipyramids, edges with four equivalent SGd2Zr2 trigonal pyramids, and a faceface with one SGd4Zr square pyramid.