Materials Data on Ca2CrN3 by Materials Project

Abstract

Ca2CrN3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.48–2.59 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.38–2.50 Å. In the third Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.39–2.52 Å. There are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.67 Å) and one longer (1.82 Å) Cr–N bond length. In the second Cr5+ site, Cr5+ is bonded in a trigonal planar geometry to three N3- atoms. All Cr–N bond lengths are 1.72 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two Ca2+ and one Cr5+ atom. In the second N3- site, N3- is bonded in a square co-planar geometry to three Ca2+ and one Cr5+ atom. In the third N3- site, N3- is bonded to five Ca2+ and one Cr5+ atom to form distorted corner-sharing NCa5Cr octahedra. The corner-sharing octahedral tilt angles are 14°. In the fourth N3- site, N3- is bonded in a distorted square co-planar geometry to three Ca2+ and one Cr5+ atom.