Materials Data on Ca2CrN2 by Materials Project

Abstract

Ca2CrN2 crystallizes in the monoclinic C2/m 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 edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.50–2.70 Å. In the second Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.38–2.64 Å. Cr2+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Cr–N bond distances ranging from 1.77–1.93 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Cr2+ atom to form a mixture of distorted edge and corner-sharing NCa5Cr octahedra. The corner-sharing octahedra tilt angles range from 6–33°. In the second N3- site, N3- is bonded to four Ca2+ and two equivalent Cr2+ atoms to form a mixture of distorted edge and corner-sharing NCa4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 9–33°.