BaTiS3 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 Ti(1)S6 octahedra, faces with eight equivalent Ba(1)S12 cuboctahedra, and faces with six equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles are 19°. 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 Ti(1)S6 octahedra. S(1) is bonded to four equivalent Ba(1) and two equivalent Ti(1) atoms to form a mixture of distorted edge, face, and corner-sharing SBa4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-68°.
BaTiS3 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 Ti(1)S6 octahedra, faces with eight equivalent Ba(1)S12 cuboctahedra, and faces with six equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are six shorter (3.40 Å) and six longer (3.54 Å) Ba(1)-S(1) bond lengths. 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 Ti(1)S6 octahedra. All Ti(1)-S(1) bond lengths are 2.43 Å. S(1) is bonded to four equivalent Ba(1) and two equivalent Ti(1) atoms to form a mixture of distorted edge, face, and corner-sharing SBa4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-68°.