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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ag2INO3 by Materials Project

Ag2NO3I crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, three O2-, and three I1- atoms. The Ag–Ag bond length is 2.83 Å. There are a spread of Ag–O bond distances ranging from 2.38–3.11 Å. There are a spread of Ag–I bond distances ranging from 2.88–3.02 Å. In the second Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to four O2- and three I1- atoms. There are a spread of Ag–O bond distances ranging from 2.59–2.87 Å. There are one shorter (2.97 Å) and two longer (3.05 Å) Ag–I bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to one Ag1+, five O2-, and three I1- atoms. There are a spread of Ag–O bond distances ranging from 2.50–3.22 Å. There are a spread of Ag–I bond distances ranging from 3.05–3.38 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to four O2- and three I1- atoms. There are a spread of Ag–O bond distances ranging from 2.55–3.04 Å. There are a spread of Ag–I bond distances ranging from 2.96–3.00 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.28 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.29 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one N5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+ and one N5+ atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to six Ag1+ atoms. In the second I1- site, I1- is bonded in a 6-coordinate geometry to six Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3I(NO3)2 by Materials Project

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.

36 MATERIALS SCIENCE↗