Materials Data on Ga2CuSe3O10 by Materials Project

Abstract

CuGa2Se3O10 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent GaO6 octahedra and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Cu–O bond distances ranging from 1.93–2.59 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ga–O bond distances ranging from 1.87–2.45 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form distorted GaO6 octahedra that share corners with two equivalent CuO6 octahedra and an edgeedge with one GaO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ga–O bond distances ranging from 1.90–2.30 Å. There are three inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.77 Å) Se–O bond length. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.79 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+, one Ga3+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ga3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Se4+ atom.