Materials Data on La2ThS5 by Materials Project

Abstract

ThLa2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th4+ is bonded to seven S2- atoms to form distorted edge-sharing ThS7 pentagonal bipyramids. There are a spread of Th–S bond distances ranging from 2.75–2.91 Å. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.94–3.16 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Th4+ and two equivalent La3+ atoms to form distorted SLa2Th2 trigonal pyramids that share corners with six SLa4Th square pyramids, corners with two equivalent SLa4Th trigonal bipyramids, corners with six equivalent SLa2Th2 trigonal pyramids, edges with three SLa4Th square pyramids, edges with two equivalent SLa4Th trigonal bipyramids, and an edgeedge with one SLa2Th2 trigonal pyramid. In the second S2- site, S2- is bonded to one Th4+ and four equivalent La3+ atoms to form distorted SLa4Th trigonal bipyramids that share corners with six SLa4Th square pyramids, corners with four equivalent SLa4Th trigonal bipyramids, corners with four equivalent SLa2Th2 trigonal pyramids, edges with six SLa4Th square pyramids, and edges with four equivalent SLa2Th2 trigonal pyramids. In the third S2- site, S2- is bonded to one Th4+ and four equivalent La3+ atoms to form SLa4Th square pyramids that share corners with four equivalent SLa4Th square pyramids, corners with five equivalent SLa4Th trigonal bipyramids, corners with eight equivalent SLa2Th2 trigonal pyramids, edges with three SLa4Th square pyramids, edges with two equivalent SLa4Th trigonal bipyramids, edges with two equivalent SLa2Th2 trigonal pyramids, and a faceface with one SLa4Th square pyramid. In the fourth S2- site, S2- is bonded to one Th4+ and four equivalent La3+ atoms to form distorted SLa4Th square pyramids that share corners with eight SLa4Th square pyramids, a cornercorner with one SLa4Th trigonal bipyramid, corners with four equivalent SLa2Th2 trigonal pyramids, an edgeedge with one SLa4Th square pyramid, edges with four equivalent SLa4Th trigonal bipyramids, edges with four equivalent SLa2Th2 trigonal pyramids, and a faceface with one SLa4Th square pyramid.