Materials Data on Ca3CrN3 by Materials Project

Abstract

Ca3CrN3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.42–2.76 Å. In the second Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.40–2.61 Å. Cr3+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.77 Å) and one longer (1.82 Å) Cr–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Cr3+ atom to form a mixture of distorted edge and corner-sharing NCa5Cr octahedra. The corner-sharing octahedra tilt angles range from 9–48°. In the second N3- site, N3- is bonded to five Ca2+ and one Cr3+ atom to form a mixture of edge and corner-sharing NCa5Cr octahedra. The corner-sharing octahedral tilt angles are 9°.