Materials Data on KHf6CCl15 by Materials Project

Abstract

KHf6CCl15 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. K is bonded in a distorted q6 geometry to ten Cl atoms. There are a spread of K–Cl bond distances ranging from 3.36–3.52 Å. There are five inequivalent Hf sites. In the first Hf site, Hf is bonded to one C and five Cl atoms to form a mixture of corner and edge-sharing HfCCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Hf–C bond length is 2.22 Å. There are four shorter (2.50 Å) and one longer (2.66 Å) Hf–Cl bond lengths. In the second Hf site, Hf is bonded to one C and five Cl atoms to form a mixture of corner and edge-sharing HfCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. The Hf–C bond length is 2.23 Å. There are a spread of Hf–Cl bond distances ranging from 2.50–2.74 Å. In the third Hf site, Hf is bonded to one C and five Cl atoms to form a mixture of corner and edge-sharing HfCCl5 octahedra. The corner-sharing octahedra tilt angles range from 1–48°. The Hf–C bond length is 2.27 Å. There are a spread of Hf–Cl bond distances ranging from 2.51–2.66 Å. In the fourth Hf site, Hf is bonded to one C and five Cl atoms to form a mixture of corner and edge-sharing HfCCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Hf–C bond length is 2.22 Å. There are four shorter (2.53 Å) and one longer (2.64 Å) Hf–Cl bond lengths. In the fifth Hf site, Hf is bonded to one C and five Cl atoms to form a mixture of corner and edge-sharing HfCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. The Hf–C bond length is 2.27 Å. There are a spread of Hf–Cl bond distances ranging from 2.51–2.66 Å. There are two inequivalent C sites. In the first C site, C is bonded in an octahedral geometry to six Hf atoms. In the second C site, C is bonded in an octahedral geometry to six Hf atoms. There are eleven inequivalent Cl sites. In the first Cl site, Cl is bonded in a rectangular see-saw-like geometry to two equivalent K and two equivalent Hf atoms. In the second Cl site, Cl is bonded in a distorted square co-planar geometry to two equivalent K and two Hf atoms. In the third Cl site, Cl is bonded in a 3-coordinate geometry to one K and two Hf atoms. In the fourth Cl site, Cl is bonded in an L-shaped geometry to two equivalent Hf atoms. In the fifth Cl site, Cl is bonded in an L-shaped geometry to two equivalent Hf atoms. In the sixth Cl site, Cl is bonded in an L-shaped geometry to two equivalent Hf atoms. In the seventh Cl site, Cl is bonded in an L-shaped geometry to two equivalent Hf atoms. In the eighth Cl site, Cl is bonded in a 3-coordinate geometry to one K and two Hf atoms. In the ninth Cl site, Cl is bonded in a bent 120 degrees geometry to two Hf atoms. In the tenth Cl site, Cl is bonded in a 3-coordinate geometry to one K and two Hf atoms. In the eleventh Cl site, Cl is bonded in a 3-coordinate geometry to one K and two Hf atoms.