Zr2CrN3 crystallizes in the orthorhombic Immm space group. Zr(1) is bonded in a 7-coordinate geometry to two equivalent N(1) and five equivalent N(2) atoms. Cr(1) is bonded in a square co-planar geometry to two equivalent N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to four equivalent Zr(1) and two equivalent Cr(1) atoms to form NZr4Cr2 octahedra that share corners with two equivalent N(1)Zr4Cr2 octahedra, corners with twelve equivalent N(2)Zr5Cr octahedra, edges with two equivalent N(1)Zr4Cr2 octahedra, and faces with four equivalent N(2)Zr5Cr octahedra. The corner-sharing octahedral tilt angles range from 0-59°. In the second N site, N(2) is bonded to five equivalent Zr(1) and one Cr(1) atom to form NZr5Cr octahedra that share corners with five equivalent N(2)Zr5Cr octahedra, corners with six equivalent N(1)Zr4Cr2 octahedra, edges with eight equivalent N(2)Zr5Cr octahedra, and faces with two equivalent N(1)Zr4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-59°.
Zr2CrN3 crystallizes in the orthorhombic Immm space group. Zr(1) is bonded in a 7-coordinate geometry to two equivalent N(1) and five equivalent N(2) atoms. Both Zr(1)-N(1) bond lengths are 2.35 Å. There is one shorter (2.17 Å) and four longer (2.41 Å) Zr(1)-N(2) bond lengths. Cr(1) is bonded in a square co-planar geometry to two equivalent N(1) and two equivalent N(2) atoms. Both Cr(1)-N(1) bond lengths are 1.82 Å. Both Cr(1)-N(2) bond lengths are 2.02 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded to four equivalent Zr(1) and two equivalent Cr(1) atoms to form NZr4Cr2 octahedra that share corners with two equivalent N(1)Zr4Cr2 octahedra, corners with twelve equivalent N(2)Zr5Cr octahedra, edges with two equivalent N(1)Zr4Cr2 octahedra, and faces with four equivalent N(2)Zr5Cr octahedra. The corner-sharing octahedral tilt angles range from 0-59°. In the second N site, N(2) is bonded to five equivalent Zr(1) and one Cr(1) atom to form NZr5Cr octahedra that share corners with five equivalent N(2)Zr5Cr octahedra, corners with six equivalent N(1)Zr4Cr2 octahedra, edges with eight equivalent N(2)Zr5Cr octahedra, and faces with two equivalent N(1)Zr4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-59°.