Materials Data on Ag8Sb5As3S16 by Materials Project

doi:10.17188/1708414

Title: Materials Data on Ag8Sb5As3S16 by Materials Project

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Abstract

Ag8Sb5As3S16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ag1+ sites. In the first 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 2.62–3.47 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.62–3.48 Å. In the third 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 2.60–3.48 Å. In the fourth 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 2.60–3.46 Å. In the fifth 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 2.57–3.35 Å. In the sixth 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 2.55–3.36 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to sixmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1229180

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; Ag8Sb5As3S16; Ag-As-S-Sb

OSTI Identifier:: 1708414

DOI:: https://doi.org/10.17188/1708414

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                    The Materials Project. Materials Data on Ag8Sb5As3S16 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1708414.

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                    The Materials Project. Materials Data on Ag8Sb5As3S16 by Materials Project.  United States.  doi:https://doi.org/10.17188/1708414

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                    The Materials Project. 2020.  
"Materials Data on Ag8Sb5As3S16 by Materials Project".  United States.  doi:https://doi.org/10.17188/1708414.  https://www.osti.gov/servlets/purl/1708414. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1708414,

  title        = {Materials Data on Ag8Sb5As3S16 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ag8Sb5As3S16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ag1+ sites. In the first 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 2.62–3.47 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.62–3.48 Å. In the third 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 2.60–3.48 Å. In the fourth 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 2.60–3.46 Å. In the fifth 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 2.57–3.35 Å. In the sixth 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 2.55–3.36 Å. In the seventh 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 2.56–3.37 Å. In the eighth 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 2.56–3.37 Å. There are five inequivalent Sb+3.40+ sites. In the first Sb+3.40+ site, Sb+3.40+ is bonded in a distorted square pyramidal geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.50–3.06 Å. In the second Sb+3.40+ site, Sb+3.40+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.51–2.86 Å. In the third Sb+3.40+ site, Sb+3.40+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.51–2.83 Å. In the fourth Sb+3.40+ site, Sb+3.40+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.51–2.91 Å. In the fifth Sb+3.40+ site, Sb+3.40+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–3.16 Å. There are three inequivalent As+2.33+ sites. In the first As+2.33+ site, As+2.33+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.34 Å. In the second As+2.33+ site, As+2.33+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.34 Å. In the third As+2.33+ site, As+2.33+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.34 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ag1+ and two Sb+3.40+ atoms to form distorted corner-sharing SAg2Sb2 tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two Ag1+ and three Sb+3.40+ atoms. In the third S2- site, S2- is bonded to two Ag1+ and two Sb+3.40+ atoms to form distorted corner-sharing SAg2Sb2 tetrahedra. In the fourth S2- site, S2- is bonded to two Ag1+ and two Sb+3.40+ atoms to form distorted corner-sharing SAg2Sb2 tetrahedra. In the fifth S2- site, S2- is bonded to two Ag1+, one Sb+3.40+, and one As+2.33+ atom to form distorted corner-sharing SAg2SbAs tetrahedra. In the sixth S2- site, S2- is bonded to two Ag1+, one Sb+3.40+, and one As+2.33+ atom to form distorted corner-sharing SAg2SbAs tetrahedra. In the seventh S2- site, S2- is bonded to two Ag1+ and two Sb+3.40+ atoms to form distorted corner-sharing SAg2Sb2 tetrahedra. In the eighth S2- site, S2- is bonded to two Ag1+, one Sb+3.40+, and one As+2.33+ atom to form distorted corner-sharing SAg2SbAs tetrahedra. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to four Ag1+ and one As+2.33+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to four Ag1+ and one As+2.33+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to four Ag1+ and one As+2.33+ atom. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to four Ag1+ and two Sb+3.40+ atoms. In the thirteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ag1+ and two Sb+3.40+ atoms. In the fourteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ag1+, one Sb+3.40+, and one As+2.33+ atom. In the fifteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ag1+, one Sb+3.40+, and one As+2.33+ atom. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ag1+, one Sb+3.40+, and one As+2.33+ atom.},

  doi          = {10.17188/1708414},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1708414

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