Materials Data on As5Pb3S10 by Materials Project

doi:10.17188/1301566

Title: Materials Data on As5Pb3S10 by Materials Project

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Abstract

Pb3As5S10 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.97–3.70 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.72 Å. In the third Pb2+ site, Pb2+ is bonded in a distorted square pyramidal geometry to five S2- atoms. There are a spread of Pb–S bond distances ranging from 2.74–3.50 Å. In the fourth Pb2+ site, Pb2+ is bonded in a distorted square pyramidal geometry to five S2- atoms. There are a spread of Pb–S bond distances ranging from 2.73–3.55 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.97–3.18 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.90–3.65 Å. There are ten inequivalent As+2.80+ sites. In the first As+2.80+more »« less

Authors:: The Materials Project

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

Other Number(s):: mp-773040

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:: 1301566

DOI:: https://doi.org/10.17188/1301566

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                    The Materials Project. Materials Data on As5Pb3S10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1301566.

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                    The Materials Project. Materials Data on As5Pb3S10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1301566

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                    The Materials Project. 2020.  
"Materials Data on As5Pb3S10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1301566.  https://www.osti.gov/servlets/purl/1301566. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1301566,

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

  author       = {The Materials Project},

  abstractNote = {Pb3As5S10 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.97–3.70 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.72 Å. In the third Pb2+ site, Pb2+ is bonded in a distorted square pyramidal geometry to five S2- atoms. There are a spread of Pb–S bond distances ranging from 2.74–3.50 Å. In the fourth Pb2+ site, Pb2+ is bonded in a distorted square pyramidal geometry to five S2- atoms. There are a spread of Pb–S bond distances ranging from 2.73–3.55 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.97–3.18 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.90–3.65 Å. There are ten inequivalent As+2.80+ sites. In the first 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 2.23–2.44 Å. In the second 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 2.28–3.00 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 2.12–2.86 Å. In the fourth As+2.80+ site, As+2.80+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.30 Å) and one longer (2.33 Å) As–S bond lengths. 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 2.24–2.42 Å. In the sixth As+2.80+ site, As+2.80+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.29 Å) and one longer (2.33 Å) As–S bond lengths. In the seventh 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 2.24–2.46 Å. In the eighth 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 2.12–2.99 Å. In the ninth 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 2.23–2.42 Å. In the tenth As+2.80+ site, As+2.80+ is bonded in a 4-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.38 Å. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As+2.80+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As+2.80+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Pb2+ and three As+2.80+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two Pb2+ and one As+2.80+ atom. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to three Pb2+ and one As+2.80+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Pb2+ and one As+2.80+ atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to one Pb2+ and two As+2.80+ atoms. In the eighth S2- site, S2- is bonded in a distorted L-shaped geometry to one Pb2+ and three As+2.80+ atoms. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to one Pb2+, one As+2.80+, and one S2- atom. The S–S bond length is 2.05 Å. In the tenth S2- site, S2- is bonded in a distorted single-bond geometry to one Pb2+ and one As+2.80+ atom. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to one Pb2+ and one As+2.80+ atom. In the twelfth S2- site, S2- is bonded in a 1-coordinate geometry to one Pb2+, one As+2.80+, and one S2- atom. In the thirteenth S2- site, S2- is bonded in a distorted L-shaped geometry to one Pb2+ and two As+2.80+ atoms. In the fourteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Pb2+ and two As+2.80+ atoms. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Pb2+ and one As+2.80+ atom. In the sixteenth S2- site, S2- is bonded in a distorted single-bond geometry to three Pb2+ and one As+2.80+ atom. In the seventeenth S2- site, S2- is bonded in a 1-coordinate geometry to two Pb2+ and one As+2.80+ atom. In the eighteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Pb2+ and three As+2.80+ atoms. In the nineteenth S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.80+ atom. In the twentieth S2- site, S2- is bonded in a distorted single-bond geometry to three Pb2+ and one As+2.80+ atom.},

  doi          = {10.17188/1301566},

  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/10.17188/1301566

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