Materials Data on V2Co2Se2O11 by Materials Project

Abstract

V2Co2Se2O11 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.10 Å. Co4+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.08–2.15 Å. There are two inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.75 Å) Se–O bond length. In the second Se2+ site, Se2+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.80 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co4+ and one Se2+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Co4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V5+ and one Se2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co4+ and one Se2+ atom. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Co4+ and one Se2+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Co4+ atom.