Materials Data on BaTh2S5 by Materials Project

Abstract

BaTh2S5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.66 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Th–S bond distances ranging from 2.85–3.06 Å. In the second Th4+ site, 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 2.76–2.96 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Th4+ atoms to form distorted STh4 trigonal pyramids that share corners with four equivalent SBa2Th3 square pyramids, corners with two equivalent SBa2Th3 trigonal bipyramids, corners with two equivalent STh4 trigonal pyramids, an edgeedge with one SBa2Th3 square pyramid, edges with two equivalent SBa2Th3 trigonal bipyramids, and an edgeedge with one STh4 trigonal pyramid. In the second S2- site, S2- is bonded to two equivalent Ba2+ and three Th4+ atoms to form distorted SBa2Th3 square pyramids that share corners with four equivalent SBa2Th3 trigonal bipyramids, corners with four equivalent STh4 trigonal pyramids, edges with two equivalent SBa2Th3 square pyramids, an edgeedge with one SBa2Th3 trigonal bipyramid, an edgeedge with one STh4 trigonal pyramid, and a faceface with one SBa2Th3 trigonal bipyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Th4+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Ba2+ and three Th4+ atoms to form distorted SBa2Th3 trigonal bipyramids that share corners with four equivalent SBa2Th3 square pyramids, corners with four equivalent SBa2Th3 trigonal bipyramids, corners with two equivalent STh4 trigonal pyramids, an edgeedge with one SBa2Th3 square pyramid, edges with two equivalent STh4 trigonal pyramids, and a faceface with one SBa2Th3 square pyramid. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Th4+ atoms.