Materials Data on Hf2CS by Materials Project

Abstract

Hf2SC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to three equivalent C and three equivalent S atoms to form a mixture of edge, face, and corner-sharing HfC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. All Hf–C bond lengths are 2.29 Å. All Hf–S bond lengths are 2.66 Å. C is bonded to six equivalent Hf atoms to form CHf6 octahedra that share corners with six equivalent SHf6 pentagonal pyramids, edges with six equivalent CHf6 octahedra, and edges with six equivalent SHf6 pentagonal pyramids. S is bonded to six equivalent Hf atoms to form distorted SHf6 pentagonal pyramids that share corners with six equivalent CHf6 octahedra, edges with six equivalent CHf6 octahedra, and edges with six equivalent SHf6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°.