Materials Data on NaSi2N3 by Materials Project

Abstract

NaSi2N3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.42–2.61 Å. Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.69 Å) and three longer (1.78 Å) Si–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to three equivalent Na1+ and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded to one Na1+ and three equivalent Si4+ atoms to form distorted corner-sharing NNaSi3 trigonal pyramids.