Materials Data on Mo6PbBr14 by Materials Project

doi:10.17188/1280884

Title: Materials Data on Mo6PbBr14 by Materials Project

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Abstract

Mo6PbBr14 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one PbBr6 octahedra and edges with four equivalent MoBr5 square pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mo–Br bond distances ranging from 2.61–2.66 Å. Pb2+ is bonded to six equivalent Br1- atoms to form PbBr6 octahedra that share corners with six equivalent MoBr5 square pyramids. All Pb–Br bond lengths are 3.10 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to three equivalent Mo2+ atoms. In the second Br1- site, Br1- is bonded in a 12-coordinate geometry to three equivalent Mo2+ atoms. In the third Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Mo2+ and one Pb2+ atom.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-649327

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; Mo6PbBr14; Br-Mo-Pb

OSTI Identifier:: 1280884

DOI:: https://doi.org/10.17188/1280884

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                    The Materials Project. Materials Data on Mo6PbBr14 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280884.

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                    The Materials Project. Materials Data on Mo6PbBr14 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280884

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                    The Materials Project. 2020.  
"Materials Data on Mo6PbBr14 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280884.  https://www.osti.gov/servlets/purl/1280884. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1280884,

  title        = {Materials Data on Mo6PbBr14 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mo6PbBr14 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one PbBr6 octahedra and edges with four equivalent MoBr5 square pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mo–Br bond distances ranging from 2.61–2.66 Å. Pb2+ is bonded to six equivalent Br1- atoms to form PbBr6 octahedra that share corners with six equivalent MoBr5 square pyramids. All Pb–Br bond lengths are 3.10 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to three equivalent Mo2+ atoms. In the second Br1- site, Br1- is bonded in a 12-coordinate geometry to three equivalent Mo2+ atoms. In the third Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Mo2+ and one Pb2+ atom.},

  doi          = {10.17188/1280884},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1280884

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