Materials Data on BeSiN2 by Materials Project

Abstract

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.