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DOE OSTI2020

Materials Data on Cs2PtBr6 by Materials Project

Cs2PtBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with four equivalent PtBr6 octahedra. All Cs–Br bond lengths are 3.91 Å. Pt4+ is bonded to six equivalent Br1- atoms to form PtBr6 octahedra that share faces with eight equivalent CsBr12 cuboctahedra. All Pt–Br bond lengths are 2.51 Å. Br1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Pt4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CsPtBr3 by Materials Project

CsPtBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.53–4.29 Å. Pt2+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Pt–Br bond distances ranging from 2.43–2.59 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to two equivalent Cs1+ and one Pt2+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Pt2+ atom. In the third Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Cs1+ and two equivalent Pt2+ atoms.

36 MATERIALS SCIENCE↗