skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ag2INO3 by Materials Project

Abstract

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 rangingmore » 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.« less

Publication Date:
Other Number(s):
mp-557396
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ag2INO3; Ag-I-N-O
OSTI Identifier:
1269821
DOI:
10.17188/1269821

Citation Formats

The Materials Project. Materials Data on Ag2INO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269821.
The Materials Project. Materials Data on Ag2INO3 by Materials Project. United States. doi:10.17188/1269821.
The Materials Project. 2020. "Materials Data on Ag2INO3 by Materials Project". United States. doi:10.17188/1269821. https://www.osti.gov/servlets/purl/1269821. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1269821,
title = {Materials Data on Ag2INO3 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1269821},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: