Materials Data on In14Ga3Pt2O8F15 by Materials Project

Abstract

Pt2In14Ga3O8F15 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Pt2- is bonded to six In+1.86+ atoms to form PtIn6 octahedra that share corners with three equivalent OIn3Ga tetrahedra. There are three shorter (2.61 Å) and three longer (2.63 Å) Pt–In bond lengths. There are three inequivalent In+1.86+ sites. In the first In+1.86+ site, In+1.86+ is bonded in a distorted T-shaped geometry to three equivalent F1- atoms. All In–F bond lengths are 2.73 Å. In the second In+1.86+ site, In+1.86+ is bonded in a 6-coordinate geometry to one Pt2-, three equivalent O2-, and two F1- atoms. There are two shorter (2.30 Å) and one longer (2.31 Å) In–O bond lengths. There are one shorter (2.34 Å) and one longer (2.47 Å) In–F bond lengths. In the third In+1.86+ site, In+1.86+ is bonded in a 5-coordinate geometry to one Pt2-, one O2-, and three F1- atoms. The In–O bond length is 2.30 Å. There are a spread of In–F bond distances ranging from 2.20–2.28 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.88 Å) and one longer (1.90 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Ga–F bond lengths are 1.93 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent In+1.86+ and one Ga3+ atom to form distorted OIn3Ga tetrahedra that share corners with three equivalent PtIn6 octahedra. The corner-sharing octahedral tilt angles are 62°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent In+1.86+ and one Ga3+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to six equivalent In+1.86+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent In+1.86+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three In+1.86+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one In+1.86+ and one Ga3+ atom.