Materials Data on Pb4C(Cl3O2)2 by Materials Project

doi:10.17188/1683576

Title: Materials Data on Pb4C(Cl3O2)2 by Materials Project

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Abstract

Pb4C(O2Cl3)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Pb+2.50+ sites. In the first Pb+2.50+ site, Pb+2.50+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven Cl1- atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 3.06–3.16 Å. In the second Pb+2.50+ site, Pb+2.50+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.89–3.25 Å. In the third Pb+2.50+ site, Pb+2.50+ is bonded in a 8-coordinate geometry to three O2- and five Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.50–2.63 Å. There are a spread of Pb–Cl bond distances ranging from 2.99–3.29 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb+2.50+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bondmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1193725

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; Pb4C(Cl3O2)2; C-Cl-O-Pb

OSTI Identifier:: 1683576

DOI:: https://doi.org/10.17188/1683576

Citation Formats


                    The Materials Project. Materials Data on Pb4C(Cl3O2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1683576.

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                    The Materials Project. Materials Data on Pb4C(Cl3O2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1683576

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                    The Materials Project. 2020.  
"Materials Data on Pb4C(Cl3O2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1683576.  https://www.osti.gov/servlets/purl/1683576. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1683576,

  title        = {Materials Data on Pb4C(Cl3O2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pb4C(O2Cl3)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Pb+2.50+ sites. In the first Pb+2.50+ site, Pb+2.50+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven Cl1- atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 3.06–3.16 Å. In the second Pb+2.50+ site, Pb+2.50+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.89–3.25 Å. In the third Pb+2.50+ site, Pb+2.50+ is bonded in a 8-coordinate geometry to three O2- and five Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.50–2.63 Å. There are a spread of Pb–Cl bond distances ranging from 2.99–3.29 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb+2.50+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb+2.50+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Pb+2.50+ and two equivalent Cl1- atoms. Both O–Cl bond lengths are 2.96 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pb+2.50+ atoms. In the second Cl1- site, Cl1- is bonded to four Pb+2.50+ atoms to form distorted corner-sharing ClPb4 tetrahedra. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb+2.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Pb+2.50+ and one O2- atom.},

  doi          = {10.17188/1683576},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1683576

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