Materials Data on PtI5(NO)2 by Materials Project

Abstract

PtI5(NO)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two PtI5(NO)2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Pt5+ sites. In the first Pt5+ site, Pt5+ is bonded to six I1- atoms to form corner-sharing PtI6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Pt–I bond distances ranging from 2.68–2.82 Å. In the second Pt5+ site, Pt5+ is bonded to six I1- atoms to form corner-sharing PtI6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Pt–I bond distances ranging from 2.70–2.79 Å. There are two inequivalent N2+ sites. In the first N2+ site, N2+ is bonded in a distorted single-bond geometry to one O2- and two I1- atoms. The N–O bond length is 1.15 Å. There are one shorter (2.85 Å) and one longer (2.91 Å) N–I bond lengths. In the second N2+ site, N2+ is bonded in a single-bond geometry to one O2- and one I1- atom. The N–O bond length is 1.15 Å. The N–I bond length is 2.91 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N2+ and one I1- atom. The O–I bond length is 3.41 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one N2+ and one I1- atom. The O–I bond length is 3.64 Å. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Pt5+ and two equivalent O2- atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Pt5+ and two equivalent N2+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one Pt5+ and two equivalent N2+ atoms. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Pt5+ atom. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Pt5+ atom. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to one Pt5+ and two equivalent O2- atoms. In the seventh I1- site, I1- is bonded in a single-bond geometry to one Pt5+ atom. In the eighth I1- site, I1- is bonded in a single-bond geometry to one Pt5+ atom. In the ninth I1- site, I1- is bonded in a distorted T-shaped geometry to two Pt5+ and one N2+ atom.