Materials Data on Au3Br8N3 by Materials Project

doi:10.17188/1707448

Title: Materials Data on Au3Br8N3 by Materials Project

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Abstract

Au3N3Br8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Au+3.67+ sites. In the first Au+3.67+ site, Au+3.67+ is bonded in a square co-planar geometry to four Br+0.25- atoms. There are two shorter (2.45 Å) and two longer (2.48 Å) Au–Br bond lengths. In the second Au+3.67+ site, Au+3.67+ is bonded in a distorted linear geometry to two Br+0.25- atoms. Both Au–Br bond lengths are 2.38 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to seven Br+0.25- atoms. There are a spread of N–Br bond distances ranging from 3.56–3.93 Å. In the second N3- site, N3- is bonded in a 4-coordinate geometry to four Br+0.25- atoms. There are two shorter (3.51 Å) and two longer (3.52 Å) N–Br bond lengths. There are four inequivalent Br+0.25- sites. In the first Br+0.25- site, Br+0.25- is bonded in a single-bond geometry to one Au+3.67+ and two N3- atoms. In the second Br+0.25- site, Br+0.25- is bonded in a single-bond geometry to one Au+3.67+ and two N3- atoms. In the third Br+0.25- site, Br+0.25- is bonded in a distorted single-bond geometry to one Au+3.67+ and two equivalentmore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1214844

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; Au3Br8N3; Au-Br-N

OSTI Identifier:: 1707448

DOI:: https://doi.org/10.17188/1707448

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                    The Materials Project. Materials Data on Au3Br8N3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1707448.

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                    The Materials Project. Materials Data on Au3Br8N3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1707448

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                    The Materials Project. 2020.  
"Materials Data on Au3Br8N3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1707448.  https://www.osti.gov/servlets/purl/1707448. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1707448,

  title        = {Materials Data on Au3Br8N3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Au3N3Br8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Au+3.67+ sites. In the first Au+3.67+ site, Au+3.67+ is bonded in a square co-planar geometry to four Br+0.25- atoms. There are two shorter (2.45 Å) and two longer (2.48 Å) Au–Br bond lengths. In the second Au+3.67+ site, Au+3.67+ is bonded in a distorted linear geometry to two Br+0.25- atoms. Both Au–Br bond lengths are 2.38 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to seven Br+0.25- atoms. There are a spread of N–Br bond distances ranging from 3.56–3.93 Å. In the second N3- site, N3- is bonded in a 4-coordinate geometry to four Br+0.25- atoms. There are two shorter (3.51 Å) and two longer (3.52 Å) N–Br bond lengths. There are four inequivalent Br+0.25- sites. In the first Br+0.25- site, Br+0.25- is bonded in a single-bond geometry to one Au+3.67+ and two N3- atoms. In the second Br+0.25- site, Br+0.25- is bonded in a single-bond geometry to one Au+3.67+ and two N3- atoms. In the third Br+0.25- site, Br+0.25- is bonded in a distorted single-bond geometry to one Au+3.67+ and two equivalent N3- atoms. In the fourth Br+0.25- site, Br+0.25- is bonded in a distorted single-bond geometry to one Au+3.67+ and three equivalent N3- atoms.},

  doi          = {10.17188/1707448},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1707448

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