Materials Data on Ba2UCu2Se5 by Materials Project

Abstract

Ba2UCu2Se5 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 3.20–3.68 Å. U4+ is bonded to six Se2- atoms to form USe6 octahedra that share edges with two equivalent USe6 octahedra and edges with four equivalent CuSe4 tetrahedra. There are two shorter (2.82 Å) and four longer (2.90 Å) U–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 USe6 octahedra. There are two shorter (2.46 Å) and two longer (2.48 Å) Cu–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, one U4+, and two equivalent Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent U4+, 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.