Materials Data on NaB(HO)4 by Materials Project

Abstract

NaB(OH)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two NaB(OH)4 sheets oriented in the (0, 1, 0) direction. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.72 Å. B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one B3+, and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+, one B3+, and one H1+ atom.