Materials Data on KPtBr3NO by Materials Project

Abstract

KPtNOBr3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to one N1-, two equivalent O2-, and six Br1- atoms. The K–N bond length is 2.93 Å. Both K–O bond lengths are 2.90 Å. There are a spread of K–Br bond distances ranging from 3.29–3.72 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to two equivalent O2- and six Br1- atoms. There are one shorter (2.90 Å) and one longer (3.23 Å) K–O bond lengths. There are a spread of K–Br bond distances ranging from 3.36–3.75 Å. There are two inequivalent Pt5+ sites. In the first Pt5+ site, Pt5+ is bonded in a square co-planar geometry to one N1- and three Br1- atoms. The Pt–N bond length is 1.75 Å. There are two shorter (2.48 Å) and one longer (2.57 Å) Pt–Br bond lengths. In the second Pt5+ site, Pt5+ is bonded in a 2-coordinate geometry to one N1-, one O2-, and three Br1- atoms. The Pt–N bond length is 1.71 Å. The Pt–O bond length is 1.89 Å. There are a spread of Pt–Br bond distances ranging from 2.53–2.73 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a single-bond geometry to one Pt5+ atom. In the second N1- site, N1- is bonded in a distorted linear geometry to one K1+ and one Pt5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four equivalent Br1- atoms. There are two shorter (2.86 Å) and two longer (3.07 Å) O–Br bond lengths. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Pt5+, and one Br1- atom. The O–Br bond length is 2.79 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one K1+ and one Pt5+ atom. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one K1+ and one Pt5+ atom. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two K1+ and one Pt5+ atom. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Pt5+ atom. In the fifth Br1- site, Br1- is bonded in a 7-coordinate geometry to three K1+, one Pt5+, and three O2- atoms.