Materials Data on MgCo3O7 by Materials Project

Abstract

MgCo3O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.51 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.67–1.96 Å. In the second Co4+ site, Co4+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.67–1.92 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Co4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Co4+ atom. In the third O2- site, O2- is bonded to one Mg2+ and three Co4+ atoms to form a mixture of distorted corner and edge-sharing OMgCo3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Co4+ atoms.