Materials Data on CaSnN2 by Materials Project

Abstract

CaSnN2 is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ca2+ is bonded to four N3- atoms to form CaN4 tetrahedra that share corners with four equivalent CaN4 tetrahedra and corners with eight equivalent SnN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.36–2.43 Å. Sn4+ is bonded to four N3- atoms to form SnN4 tetrahedra that share corners with four equivalent SnN4 tetrahedra and corners with eight equivalent CaN4 tetrahedra. There are a spread of Sn–N bond distances ranging from 2.08–2.11 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Ca2+ and two equivalent Sn4+ atoms to form corner-sharing NCa2Sn2 tetrahedra. In the second N3- site, N3- is bonded to two equivalent Ca2+ and two equivalent Sn4+ atoms to form corner-sharing NCa2Sn2 tetrahedra.