DOI: 10.17188/1704359
title: Materials Data on CsHPt2(SO4)4 by Materials Project

description: CsPt2H(SO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.59 Å. There are two inequivalent Pt3+ sites. In the first Pt3+ site, Pt3+ is bonded to five O2- atoms to form PtO5 square pyramids that share corners with five SO4 tetrahedra. There are a spread of Pt–O bond distances ranging from 2.03–2.20 Å. In the second Pt3+ site, Pt3+ is bonded to five O2- atoms to form PtO5 square pyramids that share corners with five SO4 tetrahedra. There are a spread of Pt–O bond distances ranging from 2.04–2.21 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.45 Å) H–O bond length. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.44–1.54 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.44–1.55 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.44–1.54 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.43–1.54 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Pt3+, and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pt3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one H1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Pt3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pt3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one Pt3+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt3+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt3+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt3+ and one S6+ atom.