Materials Data on MgCo2O5 by Materials Project

Abstract

MgCo2O5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.17–2.45 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.69–1.94 Å. In the second Co4+ site, Co4+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.69–1.94 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and two Co4+ atoms to form distorted corner-sharing OMg2Co2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three equivalent Co4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three equivalent Co4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Co4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Co4+ atom.