Materials Data on PPbS3 by Materials Project

doi:10.17188/1195339

Title: Materials Data on PPbS3 by Materials Project

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Abstract

PbPS3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 3.03–3.25 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 3.03–3.28 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.03 Å) and two longer (2.04 Å) P–S bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.03 Å) and two longer (2.04 Å) P–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to three Pb2+ and one P4+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to three Pb2+ and one P4+ atom. In the third S2- site, S2- is bonded in a distorted single-bondmore »« less

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-20199

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; PPbS3; P-Pb-S

OSTI Identifier:: 1195339

DOI:: https://doi.org/10.17188/1195339

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                    The Materials Project. Materials Data on PPbS3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1195339.

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                    The Materials Project. Materials Data on PPbS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1195339

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                    The Materials Project. 2020.  
"Materials Data on PPbS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1195339.  https://www.osti.gov/servlets/purl/1195339. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1195339,

  title        = {Materials Data on PPbS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PbPS3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 3.03–3.25 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 3.03–3.28 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.03 Å) and two longer (2.04 Å) P–S bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.03 Å) and two longer (2.04 Å) P–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to three Pb2+ and one P4+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to three Pb2+ and one P4+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to three Pb2+ and one P4+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to two Pb2+ and one P4+ atom. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to three Pb2+ and one P4+ atom. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to two Pb2+ and one P4+ atom.},

  doi          = {10.17188/1195339},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1195339

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