La3Cr2N6 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to four equivalent N(2) and five equivalent N(1) atoms. In the second La site, La(2) is bonded in a body-centered cubic geometry to eight equivalent N(2) atoms. Cr(1) is bonded to one N(1) and four equivalent N(2) atoms to form corner-sharing CrN5 square pyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to five equivalent La(1) and one Cr(1) atom to form distorted NLa5Cr octahedra that share corners with four equivalent N(1)La5Cr octahedra, corners with twelve equivalent N(2)La4Cr2 octahedra, edges with eight equivalent N(1)La5Cr octahedra, and faces with four equivalent N(2)La4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 12-55°. In the second N site, N(2) is bonded to two equivalent La(1), two equivalent La(2), and two equivalent Cr(1) atoms to form distorted NLa4Cr2 octahedra that share corners with six equivalent N(1)La5Cr octahedra, corners with eight equivalent N(2)La4Cr2 octahedra, edges with three equivalent N(2)La4Cr2 octahedra, faces with two equivalent N(1)La5Cr octahedra, and faces with four equivalent N(2)La4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-63°.
La3Cr2N6 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to four equivalent N(2) and five equivalent N(1) atoms. All La(1)-N(2) bond lengths are 2.69 Å. There is one shorter (2.53 Å) and four longer (2.74 Å) La(1)-N(1) bond lengths. In the second La site, La(2) is bonded in a body-centered cubic geometry to eight equivalent N(2) atoms. All La(2)-N(2) bond lengths are 2.59 Å. Cr(1) is bonded to one N(1) and four equivalent N(2) atoms to form corner-sharing CrN5 square pyramids. The Cr(1)-N(1) bond length is 1.84 Å. All Cr(1)-N(2) bond lengths are 1.95 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded to five equivalent La(1) and one Cr(1) atom to form distorted NLa5Cr octahedra that share corners with four equivalent N(1)La5Cr octahedra, corners with twelve equivalent N(2)La4Cr2 octahedra, edges with eight equivalent N(1)La5Cr octahedra, and faces with four equivalent N(2)La4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 12-55°. In the second N site, N(2) is bonded to two equivalent La(1), two equivalent La(2), and two equivalent Cr(1) atoms to form distorted NLa4Cr2 octahedra that share corners with six equivalent N(1)La5Cr octahedra, corners with eight equivalent N(2)La4Cr2 octahedra, edges with three equivalent N(2)La4Cr2 octahedra, faces with two equivalent N(1)La5Cr octahedra, and faces with four equivalent N(2)La4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-63°.