Materials Data on VPb2Se2ClO8 by Materials Project

doi:10.17188/1680231

Title: Materials Data on VPb2Se2ClO8 by Materials Project

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Abstract

VPb2Se2O8Cl crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form distorted corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of V–O bond distances ranging from 1.66–2.16 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.57–2.85 Å. The Pb–Cl bond length is 3.07 Å. In the second Pb4+ site, Pb4+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.84 Å. There are one shorter (2.94 Å) and one longer (3.09 Å) Pb–Cl bond lengths. There are two inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.79 Å. In the second Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Se–O bondmore »« less

Authors:: The Materials Project

Publication Date:: Fri Jan 11 00:00:00 EST 2019

Other Number(s):: mp-1192566

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; VPb2Se2ClO8; Cl-O-Pb-Se-V

OSTI Identifier:: 1680231

DOI:: https://doi.org/10.17188/1680231

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                    The Materials Project. Materials Data on VPb2Se2ClO8 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1680231.

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                    The Materials Project. Materials Data on VPb2Se2ClO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680231

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                    The Materials Project. 2019.  
"Materials Data on VPb2Se2ClO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680231.  https://www.osti.gov/servlets/purl/1680231. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1680231,

  title        = {Materials Data on VPb2Se2ClO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {VPb2Se2O8Cl crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form distorted corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of V–O bond distances ranging from 1.66–2.16 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.57–2.85 Å. The Pb–Cl bond length is 3.07 Å. In the second Pb4+ site, Pb4+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.84 Å. There are one shorter (2.94 Å) and one longer (3.09 Å) Pb–Cl bond lengths. There are two inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.79 Å. In the second Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Pb4+, and one Se2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pb4+ and one Se2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb4+ and one Se2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb4+ and one Se2+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Pb4+, and one Se2+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. Cl1- is bonded in a 3-coordinate geometry to three Pb4+ atoms.},

  doi          = {10.17188/1680231},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jan 11 00:00:00 EST 2019},

  month        = {Fri Jan 11 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1680231

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