Ti2SC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Ti(1) is bonded to three equivalent C(1) and three equivalent S(1) atoms to form a mixture of face, corner, and edge-sharing TiC3S3 octahedra. The corner-sharing octahedral tilt angles range from 0-43°. C(1) is bonded to six equivalent Ti(1) atoms to form CTi6 octahedra that share corners with six equivalent S(1)Ti6 pentagonal pyramids, edges with six equivalent C(1)Ti6 octahedra, and edges with six equivalent S(1)Ti6 pentagonal pyramids. S(1) is bonded to six equivalent Ti(1) atoms to form distorted STi6 pentagonal pyramids that share corners with six equivalent C(1)Ti6 octahedra, edges with six equivalent C(1)Ti6 octahedra, and edges with six equivalent S(1)Ti6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°.
Ti2SC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Ti(1) is bonded to three equivalent C(1) and three equivalent S(1) atoms to form a mixture of face, corner, and edge-sharing TiC3S3 octahedra. The corner-sharing octahedral tilt angles range from 0-43°. All Ti(1)-C(1) bond lengths are 2.16 Å. All Ti(1)-S(1) bond lengths are 2.51 Å. C(1) is bonded to six equivalent Ti(1) atoms to form CTi6 octahedra that share corners with six equivalent S(1)Ti6 pentagonal pyramids, edges with six equivalent C(1)Ti6 octahedra, and edges with six equivalent S(1)Ti6 pentagonal pyramids. S(1) is bonded to six equivalent Ti(1) atoms to form distorted STi6 pentagonal pyramids that share corners with six equivalent C(1)Ti6 octahedra, edges with six equivalent C(1)Ti6 octahedra, and edges with six equivalent S(1)Ti6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°.