Materials Data on Co3(SO6)2 by Materials Project

Abstract

Co3(SO6)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three SO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Co–O bond distances ranging from 1.62–2.24 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Co–O bond distances ranging from 1.84–2.11 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There is two shorter (1.47 Å) and two longer (1.51 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 33–57°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Co4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Co4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co4+ and one S6+ atom.