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DOE OSTI2020

Materials Data on Cs2Pt3Se4 by Materials Project

Cs2Pt3Se4 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.87–4.08 Å. There are two inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pt–Se bond lengths are 2.50 Å. In the second Pt2+ site, Pt2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pt–Se bond lengths are 2.49 Å. Se2- is bonded in a 7-coordinate geometry to four equivalent Cs1+ and three Pt2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsPt2Se3 by Materials Project

CsPt2Se3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine equivalent Se+1.67- atoms. There are three shorter (3.86 Å) and six longer (4.15 Å) Cs–Se bond lengths. There are two inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded in an octahedral geometry to six equivalent Se+1.67- atoms. All Pt–Se bond lengths are 2.56 Å. In the second Pt2+ site, Pt2+ is bonded in a square co-planar geometry to four equivalent Se+1.67- atoms. All Pt–Se bond lengths are 2.48 Å. Se+1.67- is bonded in a 4-coordinate geometry to three equivalent Cs1+ and three Pt2+ atoms.

36 MATERIALS SCIENCE↗