Materials Data on NaAgI2O3 by Materials Project

doi:10.17188/1654420

Title: Materials Data on NaAgI2O3 by Materials Project

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Abstract

NaAgO3II crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional and consists of eight hydriodic acid molecules and one NaAgO3I framework. In the NaAgO3I framework, Na1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–3.09 Å. Ag1+ is bonded in a distorted single-bond geometry to one O2- and three equivalent I2+ atoms. The Ag–O bond length is 2.17 Å. There are one shorter (2.85 Å) and two longer (2.87 Å) Ag–I bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one O2- atom. The O–O bond length is 1.24 Å. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one O2- atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Ag1+ atom. I2+ is bonded in a trigonal non-coplanar geometry to three equivalent Ag1+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1180419

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; NaAgI2O3; Ag-I-Na-O

OSTI Identifier:: 1654420

DOI:: https://doi.org/10.17188/1654420

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                    The Materials Project. Materials Data on NaAgI2O3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1654420.

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                    The Materials Project. Materials Data on NaAgI2O3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1654420

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                    The Materials Project. 2020.  
"Materials Data on NaAgI2O3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1654420.  https://www.osti.gov/servlets/purl/1654420. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1654420,

  title        = {Materials Data on NaAgI2O3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaAgO3II crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional and consists of eight hydriodic acid molecules and one NaAgO3I framework. In the NaAgO3I framework, Na1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–3.09 Å. Ag1+ is bonded in a distorted single-bond geometry to one O2- and three equivalent I2+ atoms. The Ag–O bond length is 2.17 Å. There are one shorter (2.85 Å) and two longer (2.87 Å) Ag–I bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one O2- atom. The O–O bond length is 1.24 Å. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one O2- atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Ag1+ atom. I2+ is bonded in a trigonal non-coplanar geometry to three equivalent Ag1+ atoms.},

  doi          = {10.17188/1654420},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1654420

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