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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsCu2ICl2 by Materials Project

CsCu2Cl2I crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.51–3.60 Å. Cu1+ is bonded to two equivalent I1- and two Cl1- atoms to form a mixture of distorted edge and corner-sharing CuI2Cl2 tetrahedra. There are one shorter (2.67 Å) and one longer (2.68 Å) Cu–I bond lengths. Both Cu–Cl bond lengths are 2.38 Å. I1- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Cu1+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2YCuCl6 by Materials Project

Cs2YCuCl6 is (Cubic) Perovskite-derived 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, faces with four equivalent YCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All Cs–Cl bond lengths are 3.73 Å. Y3+ is bonded to six equivalent Cl1- atoms to form YCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Cl bond lengths are 2.66 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent YCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.61 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Y3+, and one Cu1+ atom.

36 MATERIALS SCIENCE↗