NbAs3 crystallizes in the tetragonal I4/mmm space group. Nb(1) is bonded to four equivalent As(2) and eight equivalent As(1) atoms to form NbAs12 cuboctahedra that share corners with four equivalent Nb(1)As12 cuboctahedra, edges with eight equivalent Nb(1)As12 cuboctahedra, edges with sixteen equivalent As(1)Nb4As8 cuboctahedra, faces with four equivalent Nb(1)As12 cuboctahedra, and faces with eight equivalent As(1)Nb4As8 cuboctahedra. There are two inequivalent As sites. In the first As site, As(1) is bonded to four equivalent Nb(1), four equivalent As(1), and four equivalent As(2) atoms to form distorted AsNb4As8 cuboctahedra that share corners with twelve equivalent As(1)Nb4As8 cuboctahedra, edges with eight equivalent Nb(1)As12 cuboctahedra, edges with eight equivalent As(1)Nb4As8 cuboctahedra, faces with four equivalent Nb(1)As12 cuboctahedra, and faces with ten equivalent As(1)Nb4As8 cuboctahedra. In the second As site, As(2) is bonded in a square co-planar geometry to four equivalent Nb(1) and eight equivalent As(1) atoms.
NbAs3 crystallizes in the tetragonal I4/mmm space group. Nb(1) is bonded to four equivalent As(2) and eight equivalent As(1) atoms to form NbAs12 cuboctahedra that share corners with four equivalent Nb(1)As12 cuboctahedra, edges with eight equivalent Nb(1)As12 cuboctahedra, edges with sixteen equivalent As(1)Nb4As8 cuboctahedra, faces with four equivalent Nb(1)As12 cuboctahedra, and faces with eight equivalent As(1)Nb4As8 cuboctahedra. All Nb(1)-As(2) bond lengths are 2.81 Å. All Nb(1)-As(1) bond lengths are 3.03 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded to four equivalent Nb(1), four equivalent As(1), and four equivalent As(2) atoms to form distorted AsNb4As8 cuboctahedra that share corners with twelve equivalent As(1)Nb4As8 cuboctahedra, edges with eight equivalent Nb(1)As12 cuboctahedra, edges with eight equivalent As(1)Nb4As8 cuboctahedra, faces with four equivalent Nb(1)As12 cuboctahedra, and faces with ten equivalent As(1)Nb4As8 cuboctahedra. All As(1)-As(1) bond lengths are 2.81 Å. All As(1)-As(2) bond lengths are 3.03 Å. In the second As site, As(2) is bonded in a square co-planar geometry to four equivalent Nb(1) and eight equivalent As(1) atoms.