Materials Data on Zr2HC by Materials Project

Abstract

Zr2CH crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Zr+2.50+ sites. In the first Zr+2.50+ site, Zr+2.50+ is bonded in a distorted rectangular see-saw-like geometry to three equivalent C4- and one H1- atom. All Zr–C bond lengths are 2.31 Å. The Zr–H bond length is 2.08 Å. In the second Zr+2.50+ site, Zr+2.50+ is bonded to three equivalent C4- and three equivalent H1- atoms to form edge-sharing ZrH3C3 octahedra. All Zr–C bond lengths are 2.34 Å. All Zr–H bond lengths are 2.11 Å. C4- is bonded to six Zr+2.50+ atoms to form CZr6 octahedra that share corners with six equivalent HZr4 tetrahedra, edges with six equivalent CZr6 octahedra, and edges with three equivalent HZr4 tetrahedra. H1- is bonded to four Zr+2.50+ atoms to form HZr4 tetrahedra that share corners with six equivalent CZr6 octahedra, corners with six equivalent HZr4 tetrahedra, and edges with three equivalent CZr6 octahedra. The corner-sharing octahedra tilt angles range from 11–57°.