Materials Data on NaBH8O7 by Materials Project

Abstract

NaBH8O7 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one NaBH8O7 ribbon oriented in the (1, 0, 0) direction. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent BO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.35–2.54 Å. In the second Na site, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.44 Å. B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one B atom. In the second O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Na and two H atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one B, and one H atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one B and one H atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one B atom.