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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsFeCl4 by Materials Project

CsFeCl4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.67–4.07 Å. Fe3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Fe–Cl bond distances ranging from 2.20–2.22 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Fe3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cs1+ and one Fe3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsFeCl3 by Materials Project

CsFeCl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with six equivalent FeCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with six equivalent FeCl6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are six shorter (3.73 Å) and six longer (3.75 Å) Cs–Cl bond lengths. Fe2+ is bonded to six equivalent Cl1- atoms to form FeCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with two equivalent FeCl6 octahedra. All Fe–Cl bond lengths are 2.48 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Fe2Cl9 by Materials Project

Cs3Fe2Cl9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with three equivalent FeCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with four equivalent FeCl6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are nine shorter (3.75 Å) and three longer (3.88 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with six equivalent FeCl6 octahedra. There are six shorter (3.70 Å) and six longer (3.75 Å) Cs–Cl bond lengths. Fe3+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, faces with seven CsCl12 cuboctahedra, and a faceface with one FeCl6 octahedra. There are three shorter (2.29 Å) and three longer (2.57 Å) Fe–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Fe3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Fe2Cl9 by Materials Project

Cs3Fe2Cl9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with five equivalent FeCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.65–3.74 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with six equivalent FeCl6 octahedra. There are six shorter (3.63 Å) and six longer (3.68 Å) Cs–Cl bond lengths. Fe3+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share corners with three equivalent FeCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.29 Å) and three longer (2.70 Å) Fe–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Fe3+ atom. In the second Cl1- site, Cl1- is bonded to four Cs1+ and two equivalent Fe3+ atoms to form a mixture of distorted face and corner-sharing ClCs4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗