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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsCu2I3 by Materials Project

CsCu2I3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.92–4.18 Å. Cu1+ is bonded to four I1- atoms to form a mixture of edge and corner-sharing CuI4 tetrahedra. There are two shorter (2.64 Å) and two longer (2.68 Å) Cu–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four equivalent Cu1+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Cu2I5 by Materials Project

Cs3Cu2I5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Cs–I bond distances ranging from 3.94–4.42 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.83–4.10 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three I1- atoms. There are one shorter (2.53 Å) and two longer (2.58 Å) Cu–I bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted tetrahedral geometry to four I1- atoms. There are a spread of Cu–I bond distances ranging from 2.58–2.80 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to five Cs1+ and two Cu1+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+ and one Cu1+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+ and one Cu1+ atom. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to six Cs1+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗