Materials Data on CsKPt6(S3O14)2 by Materials Project

Abstract

CsKPt6(S3O14)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.62 Å. K1+ is bonded in a 6-coordinate geometry to thirteen O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.32 Å. There are two inequivalent Pt+5.67+ sites. In the first Pt+5.67+ site, Pt+5.67+ is bonded to five O2- atoms to form PtO5 square pyramids that share corners with four PtO5 square pyramids and corners with three SO4 tetrahedra. There are a spread of Pt–O bond distances ranging from 2.02–2.21 Å. In the second Pt+5.67+ site, Pt+5.67+ is bonded to five O2- atoms to form PtO5 square pyramids that share corners with four PtO5 square pyramids and corners with three SO4 tetrahedra. There are a spread of Pt–O bond distances ranging from 2.03–2.21 Å. There are two inequivalent S+3.33+ sites. In the first S+3.33+ site, S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.44–1.53 Å. In the second S+3.33+ site, S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.43–1.54 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and three equivalent Pt+5.67+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S+3.33+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Pt+5.67+, and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Pt+5.67+, and one S+3.33+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Pt+5.67+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S+3.33+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Pt+5.67+, and one S+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Pt+5.67+, and one S+3.33+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Pt+5.67+, and one S+3.33+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Pt+5.67+, and one S+3.33+ atom.