Materials Data on RbLaZr6FeCl18 by Materials Project

Abstract

RbLaZr6FeCl18 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent Cl1- atoms. All Rb–Cl bond lengths are 3.97 Å. La3+ is bonded to six equivalent Cl1- atoms to form LaCl6 octahedra that share corners with six equivalent ZrFeCl5 octahedra. The corner-sharing octahedral tilt angles are 49°. All La–Cl bond lengths are 2.84 Å. Zr2+ is bonded to one Fe2+ and five Cl1- atoms to form ZrFeCl5 octahedra that share a cornercorner with one LaCl6 octahedra, a cornercorner with one ZrFeCl5 octahedra, and edges with four equivalent ZrFeCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–49°. The Zr–Fe bond length is 2.43 Å. There are a spread of Zr–Cl bond distances ranging from 2.56–2.75 Å. Fe2+ is bonded in an octahedral geometry to six equivalent Zr2+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one La3+, and one Zr2+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr2+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr2+ atoms.