Materials Data on CsLaZr6CCl18 by Materials Project
CsLaZr6CCl18 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are six shorter (3.87 Å) and six longer (4.05 Å) Cs–Cl bond lengths. La3+ is bonded to six equivalent Cl1- atoms to form LaCl6 octahedra that share corners with six equivalent ZrCCl5 octahedra. The corner-sharing octahedral tilt angles are 49°. All La–Cl bond lengths are 2.83 Å. Zr3+ is bonded to one C4- and five Cl1- atoms to form ZrCCl5 octahedra that share a cornercorner with one LaCl6 octahedra, a cornercorner with one ZrCCl5 octahedra, and edges with four equivalent ZrCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–49°. The Zr–C bond length is 2.29 Å. There are a spread of Zr–Cl bond distances ranging from 2.54–2.72 Å. C4- is bonded in an octahedral geometry to six equivalent Zr3+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one La3+, and one Zr3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Cs1+ and two equivalent Zr3+ atoms.