Materials Data on Nd2ZrSe5 by Materials Project

Abstract

Nd2ZrSe5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 3.03–3.17 Å. Zr4+ is bonded to seven Se2- atoms to form distorted edge-sharing ZrSe7 pentagonal bipyramids. There are a spread of Zr–Se bond distances ranging from 2.68–2.86 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Nd3+ and one Zr4+ atom to form distorted SeNd4Zr trigonal bipyramids that share corners with five equivalent SeNd4Zr square pyramids, corners with five SeNd4Zr trigonal bipyramids, corners with four equivalent SeNd2Zr2 trigonal pyramids, edges with two equivalent SeNd4Zr square pyramids, edges with four equivalent SeNd4Zr trigonal bipyramids, and edges with four equivalent SeNd2Zr2 trigonal pyramids. In the second Se2- site, Se2- is bonded to four equivalent Nd3+ and one Zr4+ atom to form distorted SeNd4Zr trigonal bipyramids that share corners with four equivalent SeNd4Zr square pyramids, corners with five SeNd4Zr trigonal bipyramids, corners with four equivalent SeNd2Zr2 trigonal pyramids, an edgeedge with one SeNd4Zr square pyramid, edges with four equivalent SeNd4Zr trigonal bipyramids, edges with four equivalent SeNd2Zr2 trigonal pyramids, and a faceface with one SeNd4Zr square pyramid. In the third Se2- site, Se2- is bonded to four equivalent Nd3+ and one Zr4+ atom to form distorted SeNd4Zr square pyramids that share corners with nine SeNd4Zr trigonal bipyramids, corners with eight equivalent SeNd2Zr2 trigonal pyramids, edges with two equivalent SeNd4Zr square pyramids, edges with three SeNd4Zr trigonal bipyramids, edges with two equivalent SeNd2Zr2 trigonal pyramids, and a faceface with one SeNd4Zr trigonal bipyramid. In the fourth Se2- site, Se2- is bonded to two equivalent Nd3+ and two equivalent Zr4+ atoms to form distorted SeNd2Zr2 trigonal pyramids that share corners with four equivalent SeNd4Zr square pyramids, corners with four SeNd4Zr trigonal bipyramids, corners with six equivalent SeNd2Zr2 trigonal pyramids, an edgeedge with one SeNd4Zr square pyramid, edges with four SeNd4Zr trigonal bipyramids, and an edgeedge with one SeNd2Zr2 trigonal pyramid.