Materials Data on Nd2ZrS5 by Materials Project

Abstract

Nd2ZrS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.90–3.05 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 2.56–2.72 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Nd3+ and two equivalent Zr4+ atoms to form distorted SNd2Zr2 trigonal pyramids that share corners with four equivalent SNd4Zr square pyramids, corners with four SNd4Zr trigonal bipyramids, corners with six equivalent SNd2Zr2 trigonal pyramids, an edgeedge with one SNd4Zr square pyramid, edges with four SNd4Zr trigonal bipyramids, and an edgeedge with one SNd2Zr2 trigonal pyramid. In the second S2- site, S2- is bonded to four equivalent Nd3+ and one Zr4+ atom to form distorted SNd4Zr trigonal bipyramids that share corners with five equivalent SNd4Zr square pyramids, corners with five SNd4Zr trigonal bipyramids, corners with four equivalent SNd2Zr2 trigonal pyramids, edges with two equivalent SNd4Zr square pyramids, edges with four equivalent SNd4Zr trigonal bipyramids, and edges with four equivalent SNd2Zr2 trigonal pyramids. In the third S2- site, S2- is bonded to four equivalent Nd3+ and one Zr4+ atom to form distorted SNd4Zr square pyramids that share corners with nine SNd4Zr trigonal bipyramids, corners with eight equivalent SNd2Zr2 trigonal pyramids, edges with two equivalent SNd4Zr square pyramids, edges with three SNd4Zr trigonal bipyramids, edges with two equivalent SNd2Zr2 trigonal pyramids, and a faceface with one SNd4Zr trigonal bipyramid. In the fourth S2- site, S2- is bonded to four equivalent Nd3+ and one Zr4+ atom to form distorted SNd4Zr trigonal bipyramids that share corners with four equivalent SNd4Zr square pyramids, corners with five SNd4Zr trigonal bipyramids, corners with four equivalent SNd2Zr2 trigonal pyramids, an edgeedge with one SNd4Zr square pyramid, edges with four equivalent SNd4Zr trigonal bipyramids, edges with four equivalent SNd2Zr2 trigonal pyramids, and a faceface with one SNd4Zr square pyramid.