Be3N2 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded to one N(2) and three equivalent N(1) atoms to form a mixture of edge and corner-sharing BeN4 tetrahedra. In the second Be site, Be(2) is bonded in a trigonal planar geometry to three equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(2) is bonded to two equivalent Be(1) and three equivalent Be(2) atoms to form NBe5 trigonal bipyramids that share corners with six equivalent N(1)Be6 octahedra and corners with six equivalent N(2)Be5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. In the second N site, N(1) is bonded to six equivalent Be(1) atoms to form distorted NBe6 octahedra that share corners with six equivalent N(2)Be5 trigonal bipyramids and edges with six equivalent N(1)Be6 octahedra.
Be3N2 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded to one N(2) and three equivalent N(1) atoms to form a mixture of edge and corner-sharing BeN4 tetrahedra. The Be(1)-N(2) bond length is 1.67 Å. All Be(1)-N(1) bond lengths are 1.81 Å. In the second Be site, Be(2) is bonded in a trigonal planar geometry to three equivalent N(2) atoms. All Be(2)-N(2) bond lengths are 1.64 Å. There are two inequivalent N sites. In the first N site, N(2) is bonded to two equivalent Be(1) and three equivalent Be(2) atoms to form NBe5 trigonal bipyramids that share corners with six equivalent N(1)Be6 octahedra and corners with six equivalent N(2)Be5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. In the second N site, N(1) is bonded to six equivalent Be(1) atoms to form distorted NBe6 octahedra that share corners with six equivalent N(2)Be5 trigonal bipyramids and edges with six equivalent N(1)Be6 octahedra.