Materials Data on KCrN2 by Materials Project
KCrN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten N3- atoms. There are a spread of K–N bond distances ranging from 3.03–3.38 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of K–N bond distances ranging from 2.91–3.34 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 1.76 Å. In the second Cr5+ site, Cr5+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.76–1.79 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three K1+ and two equivalent Cr5+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to five K1+ and two Cr5+ atoms. In the third N3- site, N3- is bonded in a distorted linear geometry to five K1+ and two Cr5+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to four K1+ and two equivalent Cr5+ atoms.