Materials Data on AuI3N by Materials Project

doi:10.17188/1694570

Title: Materials Data on AuI3N by Materials Project

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Abstract

AuNI3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Au5+ sites. In the first Au5+ site, Au5+ is bonded in a square co-planar geometry to four I1- atoms. There are two shorter (2.64 Å) and two longer (2.77 Å) Au–I bond lengths. In the second Au5+ site, Au5+ is bonded in a square co-planar geometry to four I1- atoms. There are two shorter (2.63 Å) and two longer (2.78 Å) Au–I bond lengths. N2- is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of N–I bond distances ranging from 3.59–3.79 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one Au5+ and three equivalent N2- atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two Au5+ and one N2- atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Au5+ and three equivalent N2- atoms.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1214882

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; AuI3N; Au-I-N

OSTI Identifier:: 1694570

DOI:: https://doi.org/10.17188/1694570

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                    The Materials Project. Materials Data on AuI3N by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1694570.

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                    The Materials Project. Materials Data on AuI3N by Materials Project.  United States.  doi:https://doi.org/10.17188/1694570

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                    The Materials Project. 2020.  
"Materials Data on AuI3N by Materials Project".  United States.  doi:https://doi.org/10.17188/1694570.  https://www.osti.gov/servlets/purl/1694570. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1694570,

  title        = {Materials Data on AuI3N by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AuNI3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Au5+ sites. In the first Au5+ site, Au5+ is bonded in a square co-planar geometry to four I1- atoms. There are two shorter (2.64 Å) and two longer (2.77 Å) Au–I bond lengths. In the second Au5+ site, Au5+ is bonded in a square co-planar geometry to four I1- atoms. There are two shorter (2.63 Å) and two longer (2.78 Å) Au–I bond lengths. N2- is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of N–I bond distances ranging from 3.59–3.79 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one Au5+ and three equivalent N2- atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two Au5+ and one N2- atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Au5+ and three equivalent N2- atoms.},

  doi          = {10.17188/1694570},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1694570

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