Materials Data on Ca3N2 by Materials Project

Abstract

Ca3N2 is Corundum-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four equivalent N3- atoms to form a mixture of distorted edge and corner-sharing CaN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.42–2.59 Å. In the second Ca2+ site, Ca2+ is bonded to four equivalent N3- atoms to form a mixture of distorted edge and corner-sharing CaN4 trigonal pyramids. There are two shorter (2.41 Å) and two longer (2.50 Å) Ca–N bond lengths. N3- is bonded to six Ca2+ atoms to form a mixture of distorted edge, face, and corner-sharing NCa6 octahedra. The corner-sharing octahedra tilt angles range from 50–71°.