Materials Data on Al(CoO2)2 by Materials Project

Abstract

Co2AlO4 crystallizes in the monoclinic C2/c 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 square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.91 Å) Co–O bond length. In the second Co+2.50+ site, Co+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.91 Å) Co–O bond length. Al3+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Al–O bond lengths are 1.88 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Co+2.50+ and one Al3+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Co+2.50+ and one Al3+ atom.