Materials Data on AsPb2S3I by Materials Project

doi:10.17188/1752595

Title: Materials Data on AsPb2S3I by Materials Project

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Abstract

Pb2AsS3I crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four S2- and three equivalent I1- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.31 Å. There are one shorter (3.60 Å) and two longer (3.70 Å) Pb–I bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six S2- and two equivalent I1- atoms. There are a spread of Pb–S bond distances ranging from 2.90–3.56 Å. There are one shorter (3.19 Å) and one longer (3.49 Å) Pb–I bond lengths. As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.26 Å) and two longer (2.29 Å) As–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As3+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four Pb2+ and one As3+ atom. I1- is bonded in a 1-coordinate geometry to five Pb2+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1214805

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; AsPb2S3I; As-I-Pb-S

OSTI Identifier:: 1752595

DOI:: https://doi.org/10.17188/1752595

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                    The Materials Project. Materials Data on AsPb2S3I by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1752595.

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                    The Materials Project. Materials Data on AsPb2S3I by Materials Project.  United States.  doi:https://doi.org/10.17188/1752595

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                    The Materials Project. 2020.  
"Materials Data on AsPb2S3I by Materials Project".  United States.  doi:https://doi.org/10.17188/1752595.  https://www.osti.gov/servlets/purl/1752595. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1752595,

  title        = {Materials Data on AsPb2S3I by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pb2AsS3I crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four S2- and three equivalent I1- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.31 Å. There are one shorter (3.60 Å) and two longer (3.70 Å) Pb–I bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six S2- and two equivalent I1- atoms. There are a spread of Pb–S bond distances ranging from 2.90–3.56 Å. There are one shorter (3.19 Å) and one longer (3.49 Å) Pb–I bond lengths. As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.26 Å) and two longer (2.29 Å) As–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As3+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four Pb2+ and one As3+ atom. I1- is bonded in a 1-coordinate geometry to five Pb2+ atoms.},

  doi          = {10.17188/1752595},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1752595

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