Materials Data on NaB(H4O)2 by Materials Project

Abstract

NaB(H4O)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two NaB(H4O)2 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 8-coordinate geometry to four H+0.75+ and four O2- atoms. There are a spread of Na–H bond distances ranging from 2.43–2.65 Å. There are a spread of Na–O bond distances ranging from 2.41–2.50 Å. B3- is bonded in a tetrahedral geometry to four H+0.75+ atoms. There are a spread of B–H bond distances ranging from 1.22–1.24 Å. There are eight inequivalent H+0.75+ sites. In the first H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one Na1+ and one B3- atom. In the fifth H+0.75+ site, H+0.75+ is bonded in a distorted single-bond geometry to one Na1+ and one B3- atom. In the sixth H+0.75+ site, H+0.75+ is bonded in a distorted single-bond geometry to two equivalent Na1+ and one B3- atom. In the seventh H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one B3- atom. In the eighth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H+0.75+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H+0.75+ atoms.