Ba2TiVS6 crystallizes in the trigonal P-3m1 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 three equivalent Ti(1)S6 octahedra, corners with three equivalent V(1)S6 octahedra, faces with eight equivalent Ba(1)S12 cuboctahedra, faces with three equivalent Ti(1)S6 octahedra, and faces with three equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 18-20°. Ti(1) is bonded to six equivalent S(1) atoms to form TiS6 octahedra that share corners with six equivalent Ba(1)S12 cuboctahedra, faces with six equivalent Ba(1)S12 cuboctahedra, and faces with two equivalent V(1)S6 octahedra. V(1) is bonded to six equivalent S(1) atoms to form VS6 octahedra that share corners with six equivalent Ba(1)S12 cuboctahedra, faces with six equivalent Ba(1)S12 cuboctahedra, and faces with two equivalent Ti(1)S6 octahedra. S(1) is bonded to four equivalent Ba(1), one Ti(1), and one V(1) atom to form a mixture of distorted corner, edge, and face-sharing SBa4TiV octahedra. The corner-sharing octahedral tilt angles range from 0-70°.
Ba2TiVS6 crystallizes in the trigonal P-3m1 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 three equivalent Ti(1)S6 octahedra, corners with three equivalent V(1)S6 octahedra, faces with eight equivalent Ba(1)S12 cuboctahedra, faces with three equivalent Ti(1)S6 octahedra, and faces with three equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 18-20°. There are a spread of Ba(1)-S(1) bond distances ranging from 3.41-3.50 Å. Ti(1) is bonded to six equivalent S(1) atoms to form TiS6 octahedra that share corners with six equivalent Ba(1)S12 cuboctahedra, faces with six equivalent Ba(1)S12 cuboctahedra, and faces with two equivalent V(1)S6 octahedra. All Ti(1)-S(1) bond lengths are 2.43 Å. V(1) is bonded to six equivalent S(1) atoms to form VS6 octahedra that share corners with six equivalent Ba(1)S12 cuboctahedra, faces with six equivalent Ba(1)S12 cuboctahedra, and faces with two equivalent Ti(1)S6 octahedra. All V(1)-S(1) bond lengths are 2.38 Å. S(1) is bonded to four equivalent Ba(1), one Ti(1), and one V(1) atom to form a mixture of distorted corner, edge, and face-sharing SBa4TiV octahedra. The corner-sharing octahedral tilt angles range from 0-70°.