Materials Data on Cu2SeO4 by Materials Project

Abstract

Cu2OSeO3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.33 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.91–2.11 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.74 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu2+ atoms to form corner-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Se4+ atom. In the third O2- site, O2- is bonded to four Cu2+ atoms to form corner-sharing OCu4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom.