Materials Data on BeAlSiN3 by Materials Project

Abstract

BeAlSiN3 is Stannite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Be2+ is bonded to four N3- atoms to form BeN4 tetrahedra that share corners with two equivalent BeN4 tetrahedra, corners with five equivalent AlN4 tetrahedra, and corners with five equivalent SiN4 tetrahedra. There are a spread of Be–N bond distances ranging from 1.77–1.83 Å. Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra, corners with five equivalent BeN4 tetrahedra, and corners with five equivalent SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.87–1.90 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SiN4 tetrahedra, corners with five equivalent BeN4 tetrahedra, and corners with five equivalent AlN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.80 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Be2+, one Al3+, and one Si4+ atom to form corner-sharing NBe2AlSi tetrahedra. In the second N3- site, N3- is bonded to one Be2+, one Al3+, and two equivalent Si4+ atoms to form corner-sharing NBeAlSi2 tetrahedra. In the third N3- site, N3- is bonded to one Be2+, two equivalent Al3+, and one Si4+ atom to form corner-sharing NBeAl2Si tetrahedra.