Materials Data on Co3Se4(ClO5)2 by Materials Project

Abstract

Co3Se4(O5Cl)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form edge-sharing CoCl2O4 octahedra. All Co–O bond lengths are 2.11 Å. Both Co–Cl bond lengths are 2.43 Å. In the second Co2+ site, Co2+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted edge-sharing CoCl2O4 octahedra. There are two shorter (2.08 Å) and two longer (2.14 Å) Co–O bond lengths. Both Co–Cl bond lengths are 2.51 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Co2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Se4+ atoms. Cl1- is bonded in a 3-coordinate geometry to three Co2+ atoms.