Materials Data on Gd2ZrSe5 by Materials Project

Abstract

Gd2ZrSe5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Gd–Se bond distances ranging from 2.97–3.14 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 2.66–2.85 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Gd3+ and two equivalent Zr4+ atoms to form distorted SeGd2Zr2 trigonal pyramids that share corners with four equivalent SeGd4Zr square pyramids, corners with four SeGd4Zr trigonal bipyramids, corners with six equivalent SeGd2Zr2 trigonal pyramids, an edgeedge with one SeGd4Zr square pyramid, edges with four SeGd4Zr trigonal bipyramids, and an edgeedge with one SeGd2Zr2 trigonal pyramid. In the second Se2- site, Se2- is bonded to four equivalent Gd3+ and one Zr4+ atom to form distorted SeGd4Zr trigonal bipyramids that share corners with five equivalent SeGd4Zr square pyramids, corners with five SeGd4Zr trigonal bipyramids, corners with four equivalent SeGd2Zr2 trigonal pyramids, edges with two equivalent SeGd4Zr square pyramids, edges with four equivalent SeGd4Zr trigonal bipyramids, and edges with four equivalent SeGd2Zr2 trigonal pyramids. In the third Se2- site, Se2- is bonded to four equivalent Gd3+ and one Zr4+ atom to form SeGd4Zr square pyramids that share corners with nine SeGd4Zr trigonal bipyramids, corners with eight equivalent SeGd2Zr2 trigonal pyramids, edges with two equivalent SeGd4Zr square pyramids, edges with three SeGd4Zr trigonal bipyramids, edges with two equivalent SeGd2Zr2 trigonal pyramids, and a faceface with one SeGd4Zr trigonal bipyramid. In the fourth Se2- site, Se2- is bonded to four equivalent Gd3+ and one Zr4+ atom to form distorted SeGd4Zr trigonal bipyramids that share corners with four equivalent SeGd4Zr square pyramids, corners with five SeGd4Zr trigonal bipyramids, corners with four equivalent SeGd2Zr2 trigonal pyramids, an edgeedge with one SeGd4Zr square pyramid, edges with four equivalent SeGd4Zr trigonal bipyramids, edges with four equivalent SeGd2Zr2 trigonal pyramids, and a faceface with one SeGd4Zr square pyramid.