Zr2SC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Zr(1) is bonded to three equivalent C(1) and three equivalent S(1) atoms to form a mixture of corner, edge, and face-sharing ZrC3S3 octahedra. The corner-sharing octahedral tilt angles range from 0-43°. C(1) is bonded to six equivalent Zr(1) atoms to form CZr6 octahedra that share corners with six equivalent S(1)Zr6 pentagonal pyramids, edges with six equivalent C(1)Zr6 octahedra, and edges with six equivalent S(1)Zr6 pentagonal pyramids. S(1) is bonded to six equivalent Zr(1) atoms to form distorted SZr6 pentagonal pyramids that share corners with six equivalent C(1)Zr6 octahedra, edges with six equivalent C(1)Zr6 octahedra, and edges with six equivalent S(1)Zr6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°.
Zr2SC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Zr(1) is bonded to three equivalent C(1) and three equivalent S(1) atoms to form a mixture of corner, edge, and face-sharing ZrC3S3 octahedra. The corner-sharing octahedral tilt angles range from 0-43°. All Zr(1)-C(1) bond lengths are 2.33 Å. All Zr(1)-S(1) bond lengths are 2.69 Å. C(1) is bonded to six equivalent Zr(1) atoms to form CZr6 octahedra that share corners with six equivalent S(1)Zr6 pentagonal pyramids, edges with six equivalent C(1)Zr6 octahedra, and edges with six equivalent S(1)Zr6 pentagonal pyramids. S(1) is bonded to six equivalent Zr(1) atoms to form distorted SZr6 pentagonal pyramids that share corners with six equivalent C(1)Zr6 octahedra, edges with six equivalent C(1)Zr6 octahedra, and edges with six equivalent S(1)Zr6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°.