CrFe2N3 crystallizes in the orthorhombic Cmc2_1 space group. Cr(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form CrN4 tetrahedra that share corners with two equivalent Cr(1)N4 tetrahedra and corners with ten equivalent Fe(1)N4 trigonal pyramids. Fe(1) is bonded to one N(2) and three equivalent N(1) atoms to form distorted FeN4 trigonal pyramids that share corners with five equivalent Cr(1)N4 tetrahedra and corners with seven equivalent Fe(1)N4 trigonal pyramids. There are two inequivalent N sites. In the first N site, N(2) is bonded to two equivalent Cr(1) and two equivalent Fe(1) atoms to form NCr2Fe2 tetrahedra that share corners with two equivalent N(2)Cr2Fe2 tetrahedra and corners with ten equivalent N(1)CrFe3 trigonal pyramids. In the second N site, N(1) is bonded to one Cr(1) and three equivalent Fe(1) atoms to form NCrFe3 trigonal pyramids that share corners with five equivalent N(2)Cr2Fe2 tetrahedra and corners with seven equivalent N(1)CrFe3 trigonal pyramids.
CrFe2N3 crystallizes in the orthorhombic Cmc2_1 space group. Cr(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form CrN4 tetrahedra that share corners with two equivalent Cr(1)N4 tetrahedra and corners with ten equivalent Fe(1)N4 trigonal pyramids. Both Cr(1)-N(1) bond lengths are 1.88 Å. Both Cr(1)-N(2) bond lengths are 1.85 Å. Fe(1) is bonded to one N(2) and three equivalent N(1) atoms to form distorted FeN4 trigonal pyramids that share corners with five equivalent Cr(1)N4 tetrahedra and corners with seven equivalent Fe(1)N4 trigonal pyramids. The Fe(1)-N(2) bond length is 1.89 Å. There are a spread of Fe(1)-N(1) bond distances ranging from 1.83-1.88 Å. There are two inequivalent N sites. In the first N site, N(2) is bonded to two equivalent Cr(1) and two equivalent Fe(1) atoms to form NCr2Fe2 tetrahedra that share corners with two equivalent N(2)Cr2Fe2 tetrahedra and corners with ten equivalent N(1)CrFe3 trigonal pyramids. In the second N site, N(1) is bonded to one Cr(1) and three equivalent Fe(1) atoms to form NCrFe3 trigonal pyramids that share corners with five equivalent N(2)Cr2Fe2 tetrahedra and corners with seven equivalent N(1)CrFe3 trigonal pyramids.