Materials Data on KSi2N3 by Materials Project

Abstract

KSi2N3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to ten N3- atoms. There are a spread of K–N bond distances ranging from 2.69–3.05 Å. Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.81 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to three equivalent K1+ and three equivalent Si4+ atoms.