V3GaN crystallizes in the orthorhombic Cmcm space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ga(1) and two equivalent N(1) atoms. In the second V site, V(2) is bonded in a distorted L-shaped geometry to three equivalent Ga(1) and two equivalent N(1) atoms. Ga(1) is bonded in a 8-coordinate geometry to two equivalent V(1) and six equivalent V(2) atoms. N(1) is bonded to two equivalent V(1) and four equivalent V(2) atoms to form a mixture of corner and edge-sharing NV6 octahedra. The corner-sharing octahedral tilt angles are 21°.
V3GaN crystallizes in the orthorhombic Cmcm space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ga(1) and two equivalent N(1) atoms. Both V(1)-Ga(1) bond lengths are 2.57 Å. Both V(1)-N(1) bond lengths are 1.99 Å. In the second V site, V(2) is bonded in a distorted L-shaped geometry to three equivalent Ga(1) and two equivalent N(1) atoms. There are two shorter (2.56 Å) and one longer (2.59 Å) V(2)-Ga(1) bond length. Both V(2)-N(1) bond lengths are 2.00 Å. Ga(1) is bonded in a 8-coordinate geometry to two equivalent V(1) and six equivalent V(2) atoms. N(1) is bonded to two equivalent V(1) and four equivalent V(2) atoms to form a mixture of corner and edge-sharing NV6 octahedra. The corner-sharing octahedral tilt angles are 21°.