Materials Data on Cr3N2 by Materials Project

Abstract

Cr3N2 is Corundum-like structured and crystallizes in the cubic I2_13 space group. The structure is three-dimensional. there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing CrN4 trigonal pyramids. There are a spread of Cr–N bond distances ranging from 1.94–1.99 Å. In the second Cr2+ site, Cr2+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing CrN4 trigonal pyramids. There are a spread of Cr–N bond distances ranging from 1.95–2.01 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to six Cr2+ atoms to form a mixture of edge and corner-sharing NCr6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. In the second N3- site, N3- is bonded to six Cr2+ atoms to form a mixture of distorted edge and corner-sharing NCr6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. In the third N3- site, N3- is bonded to six Cr2+ atoms to form a mixture of distorted edge and corner-sharing NCr6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°.