Materials Data on NaCoBO3 by Materials Project

Abstract

NaCoBO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–2.72 Å. Co2+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.09–2.19 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two equivalent Co2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+, two equivalent Co2+, and one B3+ atom.