Materials Data on Be4N6O19 by Materials Project

Abstract

Be4N6O19 crystallizes in the trigonal P3 space group. The structure is zero-dimensional and consists of three Be4N6O19 clusters. In one of the Be4N6O19 clusters, there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Be–O bond length. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.63–1.65 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.31 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.21 Å) and two longer (1.30 Å) N–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one N5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a tetrahedral geometry to four Be2+ atoms. In two of the Be4N6O19 clusters, there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Be–O bond length. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.63–1.65 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.31 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.21 Å) and two longer (1.30 Å) N–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one N5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the seventh O2- site, O2- is bonded in a tetrahedral geometry to four Be2+ atoms.