Materials Data on In2Cu3(SeO3)6 by Materials Project

Abstract

Cu3In2(SeO3)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. 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 (1.99 Å) and two longer (2.00 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.32 Å. In3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.15–2.30 Å. There are three inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.74 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.78 Å. In the third Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+, one In3+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one In3+, and one Se4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom.