Materials Data on Zr2CS by Materials Project

Abstract

Zr2SC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr3+ is bonded to three equivalent C4- and three equivalent S2- atoms to form a mixture of edge, face, and corner-sharing ZrC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. All Zr–C bond lengths are 2.33 Å. All Zr–S bond lengths are 2.70 Å. C4- is bonded to six equivalent Zr3+ atoms to form CZr6 octahedra that share corners with six equivalent SZr6 pentagonal pyramids, edges with six equivalent CZr6 octahedra, and edges with six equivalent SZr6 pentagonal pyramids. S2- is bonded to six equivalent Zr3+ atoms to form distorted SZr6 pentagonal pyramids that share corners with six equivalent CZr6 octahedra, edges with six equivalent CZr6 octahedra, and edges with six equivalent SZr6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°.