Materials Data on As5Pb3S10 by Materials Project

doi:10.17188/1279722

Title: Materials Data on As5Pb3S10 by Materials Project

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Abstract

Pb3As5S10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.87–3.43 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.38 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.56 Å. There are five inequivalent As+2.80+ sites. In the first As+2.80+ site, As+2.80+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of As–S bond distances ranging from 2.26–3.03 Å. In the second As+2.80+ site, As+2.80+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.40 Å. In the third As+2.80+ site, As+2.80+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.35 Å. In the fourth As+2.80+ site, As+2.80+more »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-637982

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; As5Pb3S10; As-Pb-S

OSTI Identifier:: 1279722

DOI:: https://doi.org/10.17188/1279722

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                    The Materials Project. Materials Data on As5Pb3S10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1279722.

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                    The Materials Project. Materials Data on As5Pb3S10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1279722

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                    The Materials Project. 2020.  
"Materials Data on As5Pb3S10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1279722.  https://www.osti.gov/servlets/purl/1279722. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1279722,

  title        = {Materials Data on As5Pb3S10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pb3As5S10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.87–3.43 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.38 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.56 Å. There are five inequivalent As+2.80+ sites. In the first As+2.80+ site, As+2.80+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of As–S bond distances ranging from 2.26–3.03 Å. In the second As+2.80+ site, As+2.80+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.40 Å. In the third As+2.80+ site, As+2.80+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.35 Å. In the fourth As+2.80+ site, As+2.80+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.22–2.68 Å. In the fifth As+2.80+ site, As+2.80+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.23–2.38 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one Pb2+ and two As+2.80+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to two Pb2+ and two As+2.80+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As+2.80+ atom. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Pb2+ and two As+2.80+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.80+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to two Pb2+ and one As+2.80+ atom. In the seventh S2- site, S2- is bonded in a distorted water-like geometry to one Pb2+ and two As+2.80+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one Pb2+ and three As+2.80+ atoms. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to two Pb2+ and one As+2.80+ atom. In the tenth S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.80+ atom.},

  doi          = {10.17188/1279722},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1279722

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