Materials Data on Tb2ZrS5 by Materials Project

Abstract

Tb2ZrS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.83–2.98 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 2.53–2.72 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tb3+ and two equivalent Zr4+ atoms to form distorted STb2Zr2 tetrahedra that share corners with four equivalent STb4Zr square pyramids, corners with six equivalent STb2Zr2 tetrahedra, corners with four STb4Zr trigonal bipyramids, an edgeedge with one STb4Zr square pyramid, an edgeedge with one STb2Zr2 tetrahedra, and edges with four STb4Zr trigonal bipyramids. In the second S2- site, S2- is bonded to four equivalent Tb3+ and one Zr4+ atom to form distorted STb4Zr trigonal bipyramids that share corners with five equivalent STb4Zr square pyramids, corners with four equivalent STb2Zr2 tetrahedra, corners with five STb4Zr trigonal bipyramids, edges with two equivalent STb4Zr square pyramids, edges with four equivalent STb2Zr2 tetrahedra, and edges with four equivalent STb4Zr trigonal bipyramids. In the third S2- site, S2- is bonded to four equivalent Tb3+ and one Zr4+ atom to form STb4Zr square pyramids that share corners with eight equivalent STb2Zr2 tetrahedra, corners with nine STb4Zr trigonal bipyramids, edges with two equivalent STb4Zr square pyramids, edges with two equivalent STb2Zr2 tetrahedra, edges with three STb4Zr trigonal bipyramids, and a faceface with one STb4Zr trigonal bipyramid. In the fourth S2- site, S2- is bonded to four equivalent Tb3+ and one Zr4+ atom to form distorted STb4Zr trigonal bipyramids that share corners with four equivalent STb4Zr square pyramids, corners with four equivalent STb2Zr2 tetrahedra, corners with five STb4Zr trigonal bipyramids, an edgeedge with one STb4Zr square pyramid, edges with four equivalent STb2Zr2 tetrahedra, edges with four equivalent STb4Zr trigonal bipyramids, and a faceface with one STb4Zr square pyramid.