Materials Data on Tb2SnS5 by Materials Project

Abstract

Tb2SnS5 crystallizes in the orthorhombic Pbam 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 2.75–2.99 Å. Sn4+ is bonded to six S2- atoms to form edge-sharing SnS6 octahedra. There are four shorter (2.58 Å) and two longer (2.61 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tb3+ and two equivalent Sn4+ atoms to form distorted STb2Sn2 trigonal pyramids that share corners with four equivalent STb4Sn trigonal bipyramids, corners with six equivalent STb2Sn2 trigonal pyramids, edges with four equivalent STb4Sn trigonal bipyramids, and an edgeedge with one STb2Sn2 trigonal pyramid. In the second S2- site, S2- is bonded to four equivalent Tb3+ and one Sn4+ atom to form distorted STb4Sn trigonal bipyramids that share corners with five equivalent STb4Sn trigonal bipyramids, corners with four equivalent STb2Sn2 trigonal pyramids, edges with four equivalent STb4Sn trigonal bipyramids, and edges with four equivalent STb2Sn2 trigonal pyramids. In the third S2- site, S2- is bonded in a square co-planar geometry to four equivalent Tb3+ atoms.