Materials Data on Co4Se3Cl2O9 by Materials Project

Abstract

Co4Se3O9Cl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Co–O bond distances ranging from 2.04–2.40 Å. There are one shorter (2.41 Å) and one longer (2.76 Å) Co–Cl bond lengths. In the second Co+2.50+ site, Co+2.50+ is bonded to five O2- and one Cl1- atom to form edge-sharing CoClO5 octahedra. There are a spread of Co–O bond distances ranging from 2.04–2.21 Å. The Co–Cl bond length is 2.45 Å. There are two inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.77 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.76 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Co+2.50+ and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+2.50+ and one Se+3.33+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co+2.50+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Co+2.50+ and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded to three Co+2.50+ and one Se+3.33+ atom to form distorted edge-sharing OCo3Se trigonal pyramids. Cl1- is bonded in a 3-coordinate geometry to three Co+2.50+ atoms.