Materials Data on Be3N2 by Materials Project

Abstract

Be3N2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to six equivalent N3- atoms to form BeN6 octahedra that share corners with twelve equivalent BeN4 tetrahedra, edges with six equivalent BeN6 octahedra, and edges with six equivalent BeN4 tetrahedra. All Be–N bond lengths are 2.01 Å. In the second Be2+ site, Be2+ is bonded to four equivalent N3- atoms to form BeN4 tetrahedra that share corners with six equivalent BeN6 octahedra, corners with six equivalent BeN4 tetrahedra, edges with three equivalent BeN6 octahedra, and edges with three equivalent BeN4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–54°. There is three shorter (1.69 Å) and one longer (1.85 Å) Be–N bond length. N3- is bonded in a 7-coordinate geometry to seven Be2+ atoms.