Materials Data on Hf6CCl14 by Materials Project
Hf6CCl14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to one C and five Cl atoms to form a mixture of edge and corner-sharing HfCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Hf–C bond length is 2.28 Å. There are a spread of Hf–Cl bond distances ranging from 2.49–2.66 Å. In the second Hf site, Hf is bonded to one C and five Cl atoms to form a mixture of distorted edge and corner-sharing HfCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Hf–C bond length is 2.20 Å. There are a spread of Hf–Cl bond distances ranging from 2.49–3.04 Å. C is bonded in an octahedral geometry to six Hf atoms. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in an L-shaped geometry to two Hf atoms. In the second Cl site, Cl is bonded in a distorted bent 150 degrees geometry to two equivalent Hf atoms. In the third Cl site, Cl is bonded in an L-shaped geometry to two equivalent Hf atoms. In the fourth Cl site, Cl is bonded in a 3-coordinate geometry to three Hf atoms. In the fifth Cl site, Cl is bonded in an L-shaped geometry to two Hf atoms.