Materials Data on CaSiN2 by Materials Project

Abstract

CaSiN2 is Esseneite-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ca2+ is bonded in a 1-coordinate geometry to eight N3- atoms. There are a spread of Ca–N bond distances ranging from 2.34–2.87 Å. Si4+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing SiN4 tetrahedra. There is two shorter (1.73 Å) and two longer (1.77 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 four equivalent Ca2+ and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Si4+ atoms.