Materials Data on Ce2ZrS5 by Materials Project

Ce2ZrS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.88–3.04 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 2.55–2.72 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ce3+ and two equivalent Zr4+ atoms to form distorted SCe2Zr2 trigonal pyramids that share corners with four equivalent SCe4Zr square pyramids, corners with four SCe4Zr trigonal bipyramids, corners with six equivalent SCe2Zr2 trigonal pyramids, an edgeedge with one SCe4Zr square pyramid, edges with four SCe4Zr trigonal bipyramids, and an edgeedge with one SCe2Zr2 trigonal pyramid. In the second S2- site, S2- is bonded to four equivalent Ce3+ and one Zr4+ atom to form distorted SCe4Zr trigonal bipyramids that share corners with five equivalent SCe4Zr square pyramids, corners with five SCe4Zr trigonal bipyramids, corners with four equivalent SCe2Zr2 trigonal pyramids, edges with two equivalent SCe4Zr square pyramids, edges with four equivalent SCe4Zr trigonal bipyramids, and edges with four equivalent SCe2Zr2 trigonal pyramids. In the third S2- site, S2- is bonded to four equivalent Ce3+ and one Zr4+ atom to form SCe4Zr square pyramids that share corners with nine SCe4Zr trigonal bipyramids, corners with eight equivalent SCe2Zr2 trigonal pyramids, edges with two equivalent SCe4Zr square pyramids, edges with three SCe4Zr trigonal bipyramids, edges with two equivalent SCe2Zr2 trigonal pyramids, and a faceface with one SCe4Zr trigonal bipyramid. In the fourth S2- site, S2- is bonded to four equivalent Ce3+ and one Zr4+ atom to form distorted SCe4Zr trigonal bipyramids that share corners with four equivalent SCe4Zr square pyramids, corners with five SCe4Zr trigonal bipyramids, corners with four equivalent SCe2Zr2 trigonal pyramids, an edgeedge with one SCe4Zr square pyramid, edges with four equivalent SCe4Zr trigonal bipyramids, edges with four equivalent SCe2Zr2 trigonal pyramids, and a faceface with one SCe4Zr square pyramid.