Materials Data on Pt2CN4O7 by Materials Project

Abstract

Pt2N3O4CO2NO crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four carbon dioxide molecules, four nitroxyl molecules, and four Pt2N3O4 clusters. In each Pt2N3O4 cluster, there are two inequivalent Pt3+ sites. In the first Pt3+ site, Pt3+ is bonded in a 4-coordinate geometry to two N1+ and two O2- atoms. There is one shorter (1.82 Å) and one longer (1.89 Å) Pt–N bond length. There is one shorter (1.89 Å) and one longer (2.10 Å) Pt–O bond length. In the second Pt3+ site, Pt3+ is bonded in a distorted T-shaped geometry to one N1+ and two O2- atoms. The Pt–N bond length is 1.81 Å. There are one shorter (1.89 Å) and one longer (2.20 Å) Pt–O bond lengths. There are three inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted single-bond geometry to one Pt3+ and one O2- atom. The N–O bond length is 1.16 Å. In the second N1+ site, N1+ is bonded in a distorted single-bond geometry to one Pt3+ atom. In the third N1+ site, N1+ is bonded in a distorted bent 150 degrees geometry to one Pt3+ and one O2- atom. The N–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Pt3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two Pt3+ atoms.