Materials Data on CsLaZr6FeCl18 by Materials Project
CsLaZr6FeCl18 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 (3.98 Å) and six longer (4.15 Å) Cs–Cl bond lengths. 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 48°. All La–Cl bond lengths are 2.82 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 0–48°. The Zr–Fe bond length is 2.44 Å. There are a spread of Zr–Cl bond distances ranging from 2.57–2.73 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 an L-shaped geometry to one Cs1+ and two equivalent Zr2+ atoms. 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 a 2-coordinate geometry to one Cs1+, one La3+, and one Zr2+ atom.