Materials Data on CuPbSO6 by Materials Project

doi:10.17188/1747928

Title: Materials Data on CuPbSO6 by Materials Project

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Abstract

CuPbSO6 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one CuPbSO6 sheet oriented in the (1, 0, -1) direction. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent SO4 tetrahedra, edges with two equivalent PbO5 trigonal bipyramids, and faces with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.60 Å. Pb4+ is bonded to five O2- atoms to form distorted PbO5 trigonal bipyramids that share corners with three equivalent SO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.47–2.75 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with three equivalent PbO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb4+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to twomore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1181649

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; CuPbSO6; Cu-O-Pb-S

OSTI Identifier:: 1747928

DOI:: https://doi.org/10.17188/1747928

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                    The Materials Project. Materials Data on CuPbSO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1747928.

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                    The Materials Project. Materials Data on CuPbSO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1747928

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                    The Materials Project. 2020.  
"Materials Data on CuPbSO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1747928.  https://www.osti.gov/servlets/purl/1747928. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1747928,

  title        = {Materials Data on CuPbSO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuPbSO6 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one CuPbSO6 sheet oriented in the (1, 0, -1) direction. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent SO4 tetrahedra, edges with two equivalent PbO5 trigonal bipyramids, and faces with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.60 Å. Pb4+ is bonded to five O2- atoms to form distorted PbO5 trigonal bipyramids that share corners with three equivalent SO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.47–2.75 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with three equivalent PbO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb4+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+, one Pb4+, and one O2- atom. The O–O bond length is 1.52 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+, one Pb4+, and one O2- atom.},

  doi          = {10.17188/1747928},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1747928

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