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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BeSiN2 by Materials Project

BeSiN2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Be2+ is bonded to four equivalent N3- atoms to form BeN4 tetrahedra that share corners with four equivalent BeN4 tetrahedra and corners with eight equivalent SiN4 tetrahedra. All Be–N bond lengths are 1.78 Å. Si4+ is bonded to four equivalent N3- atoms to form SiN4 tetrahedra that share corners with four equivalent SiN4 tetrahedra and corners with eight equivalent BeN4 tetrahedra. All Si–N bond lengths are 1.75 Å. N3- is bonded to two equivalent Be2+ and two equivalent Si4+ atoms to form corner-sharing NBe2Si2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BeSiN2 by Materials Project

BeSiN2 is Chalcopyrite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Be2+ is bonded to four N3- atoms to form BeN4 tetrahedra that share corners with four equivalent BeN4 tetrahedra and corners with eight equivalent SiN4 tetrahedra. There are a spread of Be–N bond distances ranging from 1.77–1.79 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four equivalent SiN4 tetrahedra and corners with eight equivalent BeN4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Si–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Be2+ and two equivalent Si4+ atoms to form corner-sharing NBe2Si2 tetrahedra. In the second N3- site, N3- is bonded to two equivalent Be2+ and two equivalent Si4+ atoms to form corner-sharing NBe2Si2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BeSiN2 by Materials Project

BeSiN2 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Be2+ is bonded to four N3- atoms to form BeN4 tetrahedra that share corners with six equivalent BeN4 tetrahedra and corners with six equivalent SiN4 tetrahedra. There is three shorter (1.74 Å) and one longer (1.86 Å) Be–N bond length. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with six equivalent BeN4 tetrahedra and corners with six equivalent SiN4 tetrahedra. There is one shorter (1.69 Å) and three longer (1.80 Å) Si–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to one Be2+ and three equivalent Si4+ atoms to form corner-sharing NBeSi3 tetrahedra. In the second N3- site, N3- is bonded to three equivalent Be2+ and one Si4+ atom to form corner-sharing NBe3Si tetrahedra.

36 MATERIALS SCIENCE↗