Be3N2 crystallizes in the trigonal P-3m1 space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded to six equivalent N(1) atoms to form BeN6 octahedra that share corners with twelve equivalent Be(2)N4 tetrahedra, edges with six equivalent Be(1)N6 octahedra, and edges with six equivalent Be(2)N4 tetrahedra. In the second Be site, Be(2) is bonded to four equivalent N(1) atoms to form BeN4 tetrahedra that share corners with six equivalent Be(1)N6 octahedra, corners with six equivalent Be(2)N4 tetrahedra, edges with three equivalent Be(1)N6 octahedra, and edges with three equivalent Be(2)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 20-54°. N(1) is bonded in a 7-coordinate geometry to three equivalent Be(1) and four equivalent Be(2) atoms.
Be3N2 crystallizes in the trigonal P-3m1 space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded to six equivalent N(1) atoms to form BeN6 octahedra that share corners with twelve equivalent Be(2)N4 tetrahedra, edges with six equivalent Be(1)N6 octahedra, and edges with six equivalent Be(2)N4 tetrahedra. All Be(1)-N(1) bond lengths are 2.01 Å. In the second Be site, Be(2) is bonded to four equivalent N(1) atoms to form BeN4 tetrahedra that share corners with six equivalent Be(1)N6 octahedra, corners with six equivalent Be(2)N4 tetrahedra, edges with three equivalent Be(1)N6 octahedra, and edges with three equivalent Be(2)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 20-54°. There are three shorter (1.69 Å) and one longer (1.85 Å) Be(2)-N(1) bond length. N(1) is bonded in a 7-coordinate geometry to three equivalent Be(1) and four equivalent Be(2) atoms.