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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BeCN2 by Materials Project

BeCN2 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 CN4 tetrahedra. All Be–N bond lengths are 1.70 Å. C4+ is bonded to four equivalent N3- atoms to form CN4 tetrahedra that share corners with four equivalent CN4 tetrahedra and corners with eight equivalent BeN4 tetrahedra. All C–N bond lengths are 1.50 Å. N3- is bonded to two equivalent Be2+ and two equivalent C4+ atoms to form corner-sharing NBe2C2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BeCN2 by Materials Project

BeCN2 is Enargite-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 CN4 tetrahedra. There are a spread of Be–N bond distances ranging from 1.69–1.73 Å. C4+ is bonded to four N3- atoms to form CN4 tetrahedra that share corners with four equivalent CN4 tetrahedra and corners with eight equivalent BeN4 tetrahedra. There are a spread of C–N bond distances ranging from 1.47–1.51 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Be2+ and two equivalent C4+ atoms to form corner-sharing NBe2C2 tetrahedra. In the second N3- site, N3- is bonded to two equivalent Be2+ and two equivalent C4+ atoms to form corner-sharing NBe2C2 tetrahedra.

36 MATERIALS SCIENCE↗