Materials Data on Ba2ThCu2S5 by Materials Project

Abstract

Ba2Cu2ThS5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.10–3.48 Å. Th4+ is bonded to six S2- atoms to form ThS6 octahedra that share edges with two equivalent ThS6 octahedra and edges with four equivalent CuS4 tetrahedra. There are two shorter (2.76 Å) and four longer (2.82 Å) Th–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent CuS4 tetrahedra and edges with two equivalent ThS6 octahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.40 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, one Th4+, and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent Th4+, and one Cu1+ atom. In the third S2- site, S2- is bonded to four equivalent Ba2+ and two equivalent Cu1+ atoms to form edge-sharing SBa4Cu2 octahedra.