La3V2N6 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 body-centered cubic geometry to eight equivalent N(1) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to four equivalent N(1) and five equivalent N(2) atoms. V(1) is bonded to one N(2) and four equivalent N(1) atoms to form corner-sharing VN5 square pyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent La(1), two equivalent La(2), and two equivalent V(1) atoms to form a mixture of distorted corner, face, and edge-sharing NLa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-64°. In the second N site, N(2) is bonded in a 6-coordinate geometry to five equivalent La(2) and one V(1) atom.
La3V2N6 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 body-centered cubic geometry to eight equivalent N(1) atoms. All La(1)-N(1) bond lengths are 2.61 Å. In the second La site, La(2) is bonded in a 9-coordinate geometry to four equivalent N(1) and five equivalent N(2) atoms. All La(2)-N(1) bond lengths are 2.66 Å. There is one shorter (2.59 Å) and four longer (2.78 Å) La(2)-N(2) bond lengths. V(1) is bonded to one N(2) and four equivalent N(1) atoms to form corner-sharing VN5 square pyramids. The V(1)-N(2) bond length is 1.80 Å. All V(1)-N(1) bond lengths are 1.98 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent La(1), two equivalent La(2), and two equivalent V(1) atoms to form a mixture of distorted corner, face, and edge-sharing NLa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-64°. In the second N site, N(2) is bonded in a 6-coordinate geometry to five equivalent La(2) and one V(1) atom.