Materials Data on MgSiN2 by Materials Project

Abstract

MgSiN2 is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with four equivalent MgN4 tetrahedra and corners with eight equivalent SiN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.08–2.14 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four equivalent SiN4 tetrahedra and corners with eight equivalent MgN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.77 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Mg2+ and two equivalent Si4+ atoms to form distorted corner-sharing NMg2Si2 tetrahedra. In the second N3- site, N3- is bonded to two equivalent Mg2+ and two equivalent Si4+ atoms to form corner-sharing NMg2Si2 tetrahedra.