Materials Data on Cu3BiSe2BrO8 by Materials Project

Abstract

Cu3Bi(SeO4)2Br crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional and consists of two hydrobromic acid molecules and one Cu3Bi(SeO4)2 framework. In the Cu3Bi(SeO4)2 framework, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.99 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.99 Å) Cu–O bond length. Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.85 Å. Se1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.75 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cu2+ and one Bi3+ atom to form a mixture of edge and corner-sharing OCu3Bi tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Bi3+, and one Se1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Bi3+, and one Se1+ atom.