Materials Data on Ag3I(NO3)2 by Materials Project

Abstract

Ag3I(NO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to four O2- and one I1- atom. There are a spread of Ag–O bond distances ranging from 2.05–2.83 Å. The Ag–I bond length is 2.79 Å. In the second Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one O2- and one I1- atom. The Ag–O bond length is 2.09 Å. The Ag–I bond length is 2.81 Å. In the third Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one O2- and two equivalent I1- atoms. The Ag–O bond length is 2.34 Å. There are one shorter (2.98 Å) and one longer (3.03 Å) Ag–I bond lengths. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.24 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.29 Å) N–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ag1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ag1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N5+ atom. I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms.