Materials Data on NaMgBO3 by Materials Project

Abstract

NaMgBO3 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 2.53–2.69 Å. Mg2+ is bonded to six O2- atoms to form face-sharing MgO6 octahedra. There are four shorter (2.10 Å) and two longer (2.14 Å) Mg–O bond lengths. 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 three equivalent Na1+, two equivalent Mg2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two equivalent Mg2+, and one B3+ atom.