Materials Data on CuBi2Se3O11 by Materials Project

Abstract

CuBi2Se3O11 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.77–2.28 Å. Bi5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.73 Å. There are two inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.76 Å) and one longer (1.77 Å) Se–O bond length. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.79 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one Se+3.33+ atom. In the third O2- site, O2- is bonded to four equivalent Bi5+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cu2+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Bi5+ and one Se+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Bi5+ and one Se+3.33+ atom.