Materials Data on Ag2INO3 by Materials Project

doi:10.17188/1269821

Title: Materials Data on Ag2INO3 by Materials Project

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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 »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-557396

DOE Contract Number:: AC02-05CH11231; EDCBEE

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)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Ag2INO3; Ag-I-N-O

OSTI Identifier:: 1269821

DOI:: https://doi.org/10.17188/1269821

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                    The Materials Project. Materials Data on Ag2INO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269821.

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                    The Materials Project. Materials Data on Ag2INO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269821

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                    The Materials Project. 2020.  
"Materials Data on Ag2INO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269821.  https://www.osti.gov/servlets/purl/1269821. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@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         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1269821

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