Materials Data on Ba2ThCu2Se5 by Materials Project

Ba2ThCu2Se5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.22–3.60 Å. Th4+ is bonded to six Se2- atoms to form ThSe6 octahedra that share edges with two equivalent ThSe6 octahedra and edges with four equivalent CuSe4 tetrahedra. There are two shorter (2.90 Å) and four longer (2.96 Å) Th–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent CuSe4 tetrahedra and edges with two equivalent ThSe6 octahedra. There are a spread of Cu–Se bond distances ranging from 2.48–2.51 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, one Th4+, and two equivalent Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent Th4+, and one Cu1+ atom. In the third Se2- site, Se2- is bonded to four equivalent Ba2+ and two equivalent Cu1+ atoms to form edge-sharing SeBa4Cu2 octahedra.