Materials Data on Mo3Br6O by Materials Project

doi:10.17188/1656196

Title: Materials Data on Mo3Br6O by Materials Project

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Abstract

Mo3OBr6 is Indium structured and crystallizes in the tetragonal I4/m space group. The structure is zero-dimensional and consists of two Mo3OBr6 clusters. there are two inequivalent Mo+2.67+ sites. In the first Mo+2.67+ site, Mo+2.67+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are one shorter (2.54 Å) and four longer (2.71 Å) Mo–Br bond lengths. In the second Mo+2.67+ site, Mo+2.67+ is bonded in a distorted single-bond geometry to one O2- and four equivalent Br1- atoms. The Mo–O bond length is 1.72 Å. All Mo–Br bond lengths are 2.87 Å. O2- is bonded in a single-bond geometry to one Mo+2.67+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Mo+2.67+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Mo+2.67+ atoms.

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-1180391

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; Mo3Br6O; Br-Mo-O

OSTI Identifier:: 1656196

DOI:: https://doi.org/10.17188/1656196

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                    The Materials Project. Materials Data on Mo3Br6O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1656196.

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                    The Materials Project. Materials Data on Mo3Br6O by Materials Project.  United States.  doi:https://doi.org/10.17188/1656196

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                    The Materials Project. 2020.  
"Materials Data on Mo3Br6O by Materials Project".  United States.  doi:https://doi.org/10.17188/1656196.  https://www.osti.gov/servlets/purl/1656196. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1656196,

  title        = {Materials Data on Mo3Br6O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mo3OBr6 is Indium structured and crystallizes in the tetragonal I4/m space group. The structure is zero-dimensional and consists of two Mo3OBr6 clusters. there are two inequivalent Mo+2.67+ sites. In the first Mo+2.67+ site, Mo+2.67+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are one shorter (2.54 Å) and four longer (2.71 Å) Mo–Br bond lengths. In the second Mo+2.67+ site, Mo+2.67+ is bonded in a distorted single-bond geometry to one O2- and four equivalent Br1- atoms. The Mo–O bond length is 1.72 Å. All Mo–Br bond lengths are 2.87 Å. O2- is bonded in a single-bond geometry to one Mo+2.67+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Mo+2.67+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Mo+2.67+ atoms.},

  doi          = {10.17188/1656196},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1656196

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