Materials Data on Sm2ZrSe5 by Materials Project

Abstract

Sm2ZrSe5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 3.00–3.16 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 2.67–2.88 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Sm3+ and two equivalent Zr4+ atoms to form distorted SeSm2Zr2 trigonal pyramids that share corners with four equivalent SeSm4Zr square pyramids, corners with four SeSm4Zr trigonal bipyramids, corners with six equivalent SeSm2Zr2 trigonal pyramids, an edgeedge with one SeSm4Zr square pyramid, edges with four SeSm4Zr trigonal bipyramids, and an edgeedge with one SeSm2Zr2 trigonal pyramid. In the second Se2- site, Se2- is bonded to four equivalent Sm3+ and one Zr4+ atom to form distorted SeSm4Zr trigonal bipyramids that share corners with five equivalent SeSm4Zr square pyramids, corners with five SeSm4Zr trigonal bipyramids, corners with four equivalent SeSm2Zr2 trigonal pyramids, edges with two equivalent SeSm4Zr square pyramids, edges with four equivalent SeSm4Zr trigonal bipyramids, and edges with four equivalent SeSm2Zr2 trigonal pyramids. In the third Se2- site, Se2- is bonded to four equivalent Sm3+ and one Zr4+ atom to form SeSm4Zr square pyramids that share corners with nine SeSm4Zr trigonal bipyramids, corners with eight equivalent SeSm2Zr2 trigonal pyramids, edges with two equivalent SeSm4Zr square pyramids, edges with three SeSm4Zr trigonal bipyramids, edges with two equivalent SeSm2Zr2 trigonal pyramids, and a faceface with one SeSm4Zr trigonal bipyramid. In the fourth Se2- site, Se2- is bonded to four equivalent Sm3+ and one Zr4+ atom to form distorted SeSm4Zr trigonal bipyramids that share corners with four equivalent SeSm4Zr square pyramids, corners with five SeSm4Zr trigonal bipyramids, corners with four equivalent SeSm2Zr2 trigonal pyramids, an edgeedge with one SeSm4Zr square pyramid, edges with four equivalent SeSm4Zr trigonal bipyramids, edges with four equivalent SeSm2Zr2 trigonal pyramids, and a faceface with one SeSm4Zr square pyramid.