Materials Data on Co3(SeO3)4 by Materials Project

Abstract

Co3(SeO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.99 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.97–2.14 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.79 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 (1.71 Å) and one longer (1.76 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Co+2.67+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co+2.67+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+2.67+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+2.67+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co+2.67+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Co+2.67+ and one Se4+ atom.