Nb2SC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Nb(1) is bonded to three equivalent C(1) and three equivalent S(1) atoms to form a mixture of distorted face, corner, and edge-sharing NbC3S3 octahedra. The corner-sharing octahedral tilt angles range from 0-43°. C(1) is bonded to six equivalent Nb(1) atoms to form CNb6 octahedra that share corners with six equivalent S(1)Nb6 pentagonal pyramids, edges with six equivalent C(1)Nb6 octahedra, and edges with six equivalent S(1)Nb6 pentagonal pyramids. S(1) is bonded to six equivalent Nb(1) atoms to form distorted SNb6 pentagonal pyramids that share corners with six equivalent C(1)Nb6 octahedra, edges with six equivalent C(1)Nb6 octahedra, and edges with six equivalent S(1)Nb6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 13°.
Nb2SC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Nb(1) is bonded to three equivalent C(1) and three equivalent S(1) atoms to form a mixture of distorted face, corner, and edge-sharing NbC3S3 octahedra. The corner-sharing octahedral tilt angles range from 0-43°. All Nb(1)-C(1) bond lengths are 2.22 Å. All Nb(1)-S(1) bond lengths are 2.64 Å. C(1) is bonded to six equivalent Nb(1) atoms to form CNb6 octahedra that share corners with six equivalent S(1)Nb6 pentagonal pyramids, edges with six equivalent C(1)Nb6 octahedra, and edges with six equivalent S(1)Nb6 pentagonal pyramids. S(1) is bonded to six equivalent Nb(1) atoms to form distorted SNb6 pentagonal pyramids that share corners with six equivalent C(1)Nb6 octahedra, edges with six equivalent C(1)Nb6 octahedra, and edges with six equivalent S(1)Nb6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 13°.