Materials Data on BeSiN2 by Materials Project

Abstract

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.