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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on RbFeCl4 by Materials Project

RbFeCl4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.43–3.99 Å. Fe3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are two shorter (2.20 Å) and two longer (2.22 Å) Fe–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Fe3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to one Rb1+ and one Fe3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbFeCl3 by Materials Project

RbFeCl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with six equivalent RbCl12 cuboctahedra, corners with six equivalent FeCl6 octahedra, faces with eight equivalent RbCl12 cuboctahedra, and faces with six equivalent FeCl6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are six shorter (3.50 Å) and six longer (3.69 Å) Rb–Cl bond lengths. Fe2+ is bonded to six equivalent Cl1- atoms to form FeCl6 octahedra that share corners with six equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with two equivalent FeCl6 octahedra. All Fe–Cl bond lengths are 2.32 Å. Cl1- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗