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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KPt2S3 by Materials Project

KPt2S3 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three KPt2S3 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 9-coordinate geometry to three equivalent S+1.67- atoms. All K–S bond lengths are 3.37 Å. There are two inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded in an octahedral geometry to six equivalent S+1.67- atoms. All Pt–S bond lengths are 2.42 Å. In the second Pt2+ site, Pt2+ is bonded in a square co-planar geometry to four equivalent S+1.67- atoms. All Pt–S bond lengths are 2.35 Å. S+1.67- is bonded to one K1+ and three Pt2+ atoms to form a mixture of distorted edge and corner-sharing SKPt3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2PtS15 by Materials Project

K2PtS15 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S+0.40- atoms. There are a spread of K–S bond distances ranging from 3.31–3.70 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to nine S+0.40- atoms. There are a spread of K–S bond distances ranging from 3.22–3.90 Å. Pt4+ is bonded in an octahedral geometry to six S+0.40- atoms. There are a spread of Pt–S bond distances ranging from 2.42–2.44 Å. There are fifteen inequivalent S+0.40- sites. In the first S+0.40- site, S+0.40- is bonded in a distorted water-like geometry to one K1+, one Pt4+, and one S+0.40- atom. The S–S bond length is 2.03 Å. In the second S+0.40- site, S+0.40- is bonded in a 2-coordinate geometry to one K1+ and two S+0.40- atoms. There are one shorter (2.03 Å) and one longer (2.11 Å) S–S bond lengths. In the third S+0.40- site, S+0.40- is bonded in a 3-coordinate geometry to one K1+ and two S+0.40- atoms. The S–S bond length is 2.11 Å. In the fourth S+0.40- site, S+0.40- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one Pt4+, and one S+0.40- atom. In the fifth S+0.40- site, S+0.40- is bonded in a 4-coordinate geometry to two equivalent K1+ and two S+0.40- atoms. In the sixth S+0.40- site, S+0.40- is bonded in a trigonal non-coplanar geometry to one K1+ and two S+0.40- atoms. There are one shorter (2.04 Å) and one longer (2.10 Å) S–S bond lengths. In the seventh S+0.40- site, S+0.40- is bonded in a 3-coordinate geometry to one K1+ and two S+0.40- atoms. The S–S bond length is 2.08 Å. In the eighth S+0.40- site, S+0.40- is bonded in a 3-coordinate geometry to one K1+ and two S+0.40- atoms. Both S–S bond lengths are 2.09 Å. In the ninth S+0.40- site, S+0.40- is bonded in a distorted trigonal planar geometry to one K1+ and two S+0.40- atoms. The S–S bond length is 2.04 Å. In the tenth S+0.40- site, S+0.40- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one Pt4+, and one S+0.40- atom. In the eleventh S+0.40- site, S+0.40- is bonded in a 3-coordinate geometry to one K1+, one Pt4+, and one S+0.40- atom. In the twelfth S+0.40- site, S+0.40- is bonded in a distorted water-like geometry to two S+0.40- atoms. The S–S bond length is 2.03 Å. In the thirteenth S+0.40- site, S+0.40- is bonded in a distorted trigonal planar geometry to one K1+, one Pt4+, and one S+0.40- atom. In the fourteenth S+0.40- site, S+0.40- is bonded in a 3-coordinate geometry to two equivalent K1+, one Pt4+, and one S+0.40- atom. The S–S bond length is 2.03 Å. In the fifteenth S+0.40- site, S+0.40- is bonded in a distorted water-like geometry to two S+0.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2PtS2 by Materials Project

K2PtS2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. There are two shorter (3.30 Å) and four longer (3.31 Å) K–S bond lengths. Pt2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pt–S bond lengths are 2.39 Å. S2- is bonded in a 8-coordinate geometry to six equivalent K1+ and two equivalent Pt2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2PtS6 by Materials Project

K2PtS6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six S+0.67- atoms. There are a spread of K–S bond distances ranging from 3.22–3.44 Å. Pt2+ is bonded in a distorted hexagonal planar geometry to six S+0.67- atoms. All Pt–S bond lengths are 2.39 Å. There are two inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Pt2+ atom. In the second S+0.67- site, S+0.67- is bonded in a 4-coordinate geometry to two equivalent K1+, one Pt2+, and one S+0.67- atom. The S–S bond length is 2.11 Å.

36 MATERIALS SCIENCE↗