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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs3In2Cl9 by Materials Project

Cs3In2Cl9 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with four equivalent InCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with four equivalent InCl6 octahedra. The corner-sharing octahedra tilt angles range from 11–30°. There are a spread of Cs–Cl bond distances ranging from 3.73–3.99 Å. In3+ is bonded to six Cl1- atoms to form InCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and a faceface with one InCl6 octahedra. There are three shorter (2.47 Å) and three longer (2.68 Å) In–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to four equivalent Cs1+ and two equivalent In3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3InCl6 by Materials Project

Cs3InCl6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent CsCl6 octahedra, and faces with four equivalent InCl6 octahedra. All Cs–Cl bond lengths are 4.13 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent Cl1- atoms to form CsCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–Cl bond lengths are 3.27 Å. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent CsCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.55 Å. Cl1- is bonded in a distorted linear geometry to five Cs1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsInCl3 by Materials Project

CsInCl3 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight InCl6 octahedra. All Cs–Cl bond lengths are 3.96 Å. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 3.02 Å. In the second In2+ site, In2+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.57 Å. Cl1- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two In2+ atoms.

36 MATERIALS SCIENCE↗