Materials Data on BaSiN2 by Materials Project

Abstract

BaSiN2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.82–2.94 Å. Si4+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing SiN4 tetrahedra. There is two shorter (1.73 Å) and two longer (1.79 Å) Si–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four equivalent Ba2+ and two equivalent Si4+ atoms to form a mixture of distorted edge and corner-sharing NBa4Si2 octahedra. The corner-sharing octahedra tilt angles range from 29–53°. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Si4+ atoms.