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DOE OSTI2020

Materials Data on KPt2Se3 by Materials Project

KPt2Se3 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three KPt2Se3 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 9-coordinate geometry to three equivalent Se+1.67- atoms. All K–Se bond lengths are 3.51 Å. 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 2.55 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 to one K1+ and three Pt2+ atoms to form a mixture of distorted corner and edge-sharing SeKPt3 trigonal pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K2PtSe2 by Materials Project

K2PtSe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are two shorter (3.39 Å) and four longer (3.45 Å) K–Se bond lengths. Pt2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pt–Se bond lengths are 2.51 Å. Se2- is bonded in a 8-coordinate geometry to six equivalent K1+ and two equivalent Pt2+ atoms.

36 MATERIALS SCIENCE↗