Materials Data on RbCrN2 by Materials Project

Abstract

RbCrN2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve N3- atoms. There are a spread of Rb–N bond distances ranging from 3.33–3.43 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve N3- atoms. There are a spread of Rb–N bond distances ranging from 3.33–3.43 Å. There are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. All Cr–N bond lengths are 1.77 Å. In the second Cr5+ site, Cr5+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. All Cr–N bond lengths are 1.77 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to six Rb1+ and two equivalent Cr5+ atoms. In the second N3- site, N3- is bonded in a linear geometry to six Rb1+ and two Cr5+ atoms. In the third N3- site, N3- is bonded in a linear geometry to six Rb1+ and two equivalent Cr5+ atoms.