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DOE OSTI2020

Materials Data on Cs2PtCl6 by Materials Project

Cs2PtCl6 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 four equivalent PtCl6 octahedra. All Cs–Cl bond lengths are 3.77 Å. Pt4+ is bonded to six equivalent Cl1- atoms to form PtCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All Pt–Cl bond lengths are 2.35 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Pt4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2PtCl4 by Materials Project

Cs2PtCl4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.60 Å) and four longer (3.61 Å) Cs–Cl bond lengths. Pt2+ is bonded in a square co-planar geometry to four Cl1- atoms. All Pt–Cl bond lengths are 2.33 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Cs1+ and one Pt2+ atom to form a mixture of distorted corner, edge, and face-sharing ClCs4Pt square pyramids. In the second Cl1- site, Cl1- is bonded to four equivalent Cs1+ and one Pt2+ atom to form a mixture of distorted corner, edge, and face-sharing ClCs4Pt square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2PtCl4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗