Materials Data on Na2BHO3 by Materials Project

Abstract

Na2BHO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to two equivalent H1+ and five O2- atoms. Both Na–H bond lengths are 2.45 Å. There are a spread of Na–O bond distances ranging from 2.30–2.49 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to two equivalent H1+ and six O2- atoms. Both Na–H bond lengths are 2.57 Å. There are a spread of Na–O bond distances ranging from 2.37–2.64 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.45 Å) B–O bond length. H1+ is bonded in a distorted linear geometry to four Na1+ and two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three equivalent Na1+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one B3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one B3+, and one H1+ atom.