Materials Data on MgCN2 by Materials Project

Abstract

MgCN2 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to six N3- atoms. There are a spread of Mg–N bond distances ranging from 2.04–2.51 Å. C4+ is bonded to four N3- atoms to form corner-sharing CN4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.54 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three equivalent Mg2+ and two equivalent C4+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three equivalent Mg2+ and two equivalent C4+ atoms.