Materials Data on MgSnN2 by Materials Project

Abstract

MgSnN2 is Chalcopyrite-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 SnN4 tetrahedra. There are two shorter (2.11 Å) and two longer (2.12 Å) Mg–N bond lengths. Sn4+ is bonded to four N3- atoms to form SnN4 tetrahedra that share corners with four equivalent SnN4 tetrahedra and corners with eight equivalent MgN4 tetrahedra. There are two shorter (2.09 Å) and two longer (2.10 Å) Sn–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Mg2+ and two equivalent Sn4+ atoms to form corner-sharing NMg2Sn2 tetrahedra. In the second N3- site, N3- is bonded to two equivalent Mg2+ and two equivalent Sn4+ atoms to form corner-sharing NMg2Sn2 tetrahedra.