Materials Data on Zr3HC2 by Materials Project
Zr3C2H is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Zr+2.33+ sites. In the first Zr+2.33+ site, Zr+2.33+ is bonded to six equivalent C4- atoms to form ZrC6 octahedra that share corners with six equivalent ZrH3C3 octahedra and edges with twelve ZrC6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Zr–C bond lengths are 2.40 Å. In the second Zr+2.33+ site, Zr+2.33+ is bonded to three equivalent C4- and three equivalent H1+ atoms to form a mixture of edge and corner-sharing ZrH3C3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. All Zr–C bond lengths are 2.27 Å. All Zr–H bond lengths are 2.41 Å. C4- is bonded to six Zr+2.33+ atoms to form CZr6 octahedra that share corners with three equivalent CZr6 octahedra, corners with three equivalent HZr6 octahedra, edges with three equivalent HZr6 octahedra, and edges with nine equivalent CZr6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. H1+ is bonded to six equivalent Zr+2.33+ atoms to form HZr6 octahedra that share corners with six equivalent CZr6 octahedra, edges with six equivalent CZr6 octahedra, and edges with six equivalent HZr6 octahedra. The corner-sharing octahedral tilt angles are 5°.