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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Be3N2 by Materials Project

Be3N2 is Spinel-derived structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Be2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing BeN4 tetrahedra. There are a spread of Be–N bond distances ranging from 1.70–1.79 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six equivalent Be2+ atoms to form a mixture of distorted corner and edge-sharing NBe6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. In the second N3- site, N3- is bonded to six equivalent Be2+ atoms to form a mixture of distorted corner and edge-sharing NBe6 octahedra. The corner-sharing octahedral tilt angles are 59°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be3N2 by Materials Project

Be3N2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing BeN4 tetrahedra. There is one shorter (1.68 Å) and three longer (1.81 Å) Be–N bond length. In the second Be2+ site, Be2+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Be–N bond lengths are 1.64 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Be2+ atoms to form corner-sharing NBe5 trigonal bipyramids. In the second N3- site, N3- is bonded in a 6-coordinate geometry to six equivalent Be2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be3N2 by Materials Project

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.

36 MATERIALS SCIENCE↗