Materials Data on Ag2As3S6N by Materials Project

doi:10.17188/1746972

Title: Materials Data on Ag2As3S6N by Materials Project

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Abstract

Ag2As3NS6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.46–2.53 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.45–3.37 Å. There are three inequivalent As+4.33+ sites. In the first As+4.33+ site, As+4.33+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.35 Å. In the second As+4.33+ site, As+4.33+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–2.32 Å. In the third As+4.33+ site, As+4.33+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.23–2.35 Å. N3- is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of N–S bond distances ranging from 3.46–3.78 Å. There are six inequivalent S2- sites. In the firstmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1202196

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; Ag2As3S6N; Ag-As-N-S

OSTI Identifier:: 1746972

DOI:: https://doi.org/10.17188/1746972

Citation Formats


                    The Materials Project. Materials Data on Ag2As3S6N by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1746972.

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                    The Materials Project. Materials Data on Ag2As3S6N by Materials Project.  United States.  doi:https://doi.org/10.17188/1746972

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                    The Materials Project. 2020.  
"Materials Data on Ag2As3S6N by Materials Project".  United States.  doi:https://doi.org/10.17188/1746972.  https://www.osti.gov/servlets/purl/1746972. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1746972,

  title        = {Materials Data on Ag2As3S6N by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ag2As3NS6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.46–2.53 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.45–3.37 Å. There are three inequivalent As+4.33+ sites. In the first As+4.33+ site, As+4.33+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.35 Å. In the second As+4.33+ site, As+4.33+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–2.32 Å. In the third As+4.33+ site, As+4.33+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.23–2.35 Å. N3- is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of N–S bond distances ranging from 3.46–3.78 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Ag1+, two As+4.33+, and one N3- atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Ag1+, two As+4.33+, and one N3- atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two As+4.33+ and two equivalent N3- atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one As+4.33+ atom. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Ag1+, one As+4.33+, and one N3- atom. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Ag1+, one As+4.33+, and one N3- atom.},

  doi          = {10.17188/1746972},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1746972

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