Materials Data on PtO3 by Materials Project

Abstract

PtO3 is Upper Bainite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Pt6+ sites. In the first Pt6+ site, Pt6+ is bonded to six O2- atoms to form corner-sharing PtO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. All Pt–O bond lengths are 1.98 Å. In the second Pt6+ site, Pt6+ is bonded to six O2- atoms to form corner-sharing PtO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. All Pt–O bond lengths are 1.98 Å. In the third Pt6+ site, Pt6+ is bonded to six O2- atoms to form corner-sharing PtO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There is two shorter (1.97 Å) and four longer (1.98 Å) Pt–O bond length. In the fourth Pt6+ site, Pt6+ is bonded to six O2- atoms to form corner-sharing PtO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There is two shorter (1.97 Å) and four longer (1.98 Å) Pt–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Pt6+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Pt6+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Pt6+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Pt6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Pt6+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Pt6+ atoms.