TaAs3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Ta(1) is bonded to four equivalent As(2) and eight equivalent As(1) atoms to form TaAs12 cuboctahedra that share corners with four equivalent Ta(1)As12 cuboctahedra, edges with eight equivalent Ta(1)As12 cuboctahedra, edges with sixteen equivalent As(1)Ta4As8 cuboctahedra, faces with four equivalent Ta(1)As12 cuboctahedra, and faces with eight equivalent As(1)Ta4As8 cuboctahedra. There are two inequivalent As sites. In the first As site, As(1) is bonded to four equivalent Ta(1), four equivalent As(1), and four equivalent As(2) atoms to form distorted AsTa4As8 cuboctahedra that share corners with twelve equivalent As(1)Ta4As8 cuboctahedra, edges with eight equivalent Ta(1)As12 cuboctahedra, edges with eight equivalent As(1)Ta4As8 cuboctahedra, faces with four equivalent Ta(1)As12 cuboctahedra, and faces with ten equivalent As(1)Ta4As8 cuboctahedra. In the second As site, As(2) is bonded in a square co-planar geometry to four equivalent Ta(1) and eight equivalent As(1) atoms.
TaAs3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Ta(1) is bonded to four equivalent As(2) and eight equivalent As(1) atoms to form TaAs12 cuboctahedra that share corners with four equivalent Ta(1)As12 cuboctahedra, edges with eight equivalent Ta(1)As12 cuboctahedra, edges with sixteen equivalent As(1)Ta4As8 cuboctahedra, faces with four equivalent Ta(1)As12 cuboctahedra, and faces with eight equivalent As(1)Ta4As8 cuboctahedra. All Ta(1)-As(2) bond lengths are 2.82 Å. All Ta(1)-As(1) bond lengths are 3.00 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded to four equivalent Ta(1), four equivalent As(1), and four equivalent As(2) atoms to form distorted AsTa4As8 cuboctahedra that share corners with twelve equivalent As(1)Ta4As8 cuboctahedra, edges with eight equivalent Ta(1)As12 cuboctahedra, edges with eight equivalent As(1)Ta4As8 cuboctahedra, faces with four equivalent Ta(1)As12 cuboctahedra, and faces with ten equivalent As(1)Ta4As8 cuboctahedra. All As(1)-As(1) bond lengths are 2.82 Å. All As(1)-As(2) bond lengths are 3.00 Å. In the second As site, As(2) is bonded in a square co-planar geometry to four equivalent Ta(1) and eight equivalent As(1) atoms.