Materials Data on I3NO9 by Materials Project

Abstract

NO9I3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one NO9I3 ribbon oriented in the (1, 0, 0) direction. N3+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (2.04 Å) N–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.51 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one N3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one N3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two I5+ atoms. There are one shorter (1.98 Å) and one longer (2.03 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.81 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.81 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two I5+ atoms. There are one shorter (1.82 Å) and one longer (2.50 Å) O–I bond lengths. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.80 Å) O–I bond lengths. In the ninth O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.80 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a distorted square pyramidal geometry to five O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 4-coordinate geometry to four O2- atoms.