Materials Data on NaB6NO10 by Materials Project

Abstract

(Na(B3O5)2)2N2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional and consists of eight ammonia molecules and one Na(B3O5)2 framework. In the Na(B3O5)2 framework, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.41 Å) and three longer (2.51 Å) Na–O bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two B3+ atoms.