Materials Data on NbCrN3 by Materials Project

Abstract

CrNbN3 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nb5+ is bonded in a 4-coordinate geometry to eight N3- atoms. There are four shorter (2.07 Å) and four longer (2.65 Å) Nb–N bond lengths. Cr4+ is bonded in a 5-coordinate geometry to five N3- atoms. There is one shorter (1.74 Å) and four longer (1.91 Å) Cr–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four equivalent Nb5+ and one Cr4+ atom. In the second N3- site, N3- is bonded to four equivalent Cr4+ atoms to form a mixture of distorted edge and corner-sharing NCr4 tetrahedra. In the third N3- site, N3- is bonded to four equivalent Nb5+ atoms to form a mixture of edge and corner-sharing NNb4 tetrahedra.