BaTaS3 crystallizes in the hexagonal P6_3/mmc space group. Ba(1) is bonded to twelve equivalent S(1) atoms to form BaS12 cuboctahedra that share corners with six equivalent Ba(1)S12 cuboctahedra, corners with six equivalent Ta(1)S6 octahedra, faces with eight equivalent Ba(1)S12 cuboctahedra, and faces with six equivalent Ta(1)S6 octahedra. The corner-sharing octahedral tilt angles are 20°. Ta(1) is bonded to six equivalent S(1) atoms to form TaS6 octahedra that share corners with six equivalent Ba(1)S12 cuboctahedra, faces with six equivalent Ba(1)S12 cuboctahedra, and faces with two equivalent Ta(1)S6 octahedra. S(1) is bonded to four equivalent Ba(1) and two equivalent Ta(1) atoms to form a mixture of distorted face, corner, and edge-sharing SBa4Ta2 octahedra. The corner-sharing octahedral tilt angles range from 0-69°.
BaTaS3 crystallizes in the hexagonal P6_3/mmc space group. Ba(1) is bonded to twelve equivalent S(1) atoms to form BaS12 cuboctahedra that share corners with six equivalent Ba(1)S12 cuboctahedra, corners with six equivalent Ta(1)S6 octahedra, faces with eight equivalent Ba(1)S12 cuboctahedra, and faces with six equivalent Ta(1)S6 octahedra. The corner-sharing octahedral tilt angles are 20°. All Ba(1)-S(1) bond lengths are 3.47 Å. Ta(1) is bonded to six equivalent S(1) atoms to form TaS6 octahedra that share corners with six equivalent Ba(1)S12 cuboctahedra, faces with six equivalent Ba(1)S12 cuboctahedra, and faces with two equivalent Ta(1)S6 octahedra. All Ta(1)-S(1) bond lengths are 2.48 Å. S(1) is bonded to four equivalent Ba(1) and two equivalent Ta(1) atoms to form a mixture of distorted face, corner, and edge-sharing SBa4Ta2 octahedra. The corner-sharing octahedral tilt angles range from 0-69°.