Materials Data on Re3Br9O2 by Materials Project

doi:10.17188/1684495

Title: Materials Data on Re3Br9O2 by Materials Project

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Abstract

Re3O2Br9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Re+4.33+ sites. In the first Re+4.33+ site, Re+4.33+ is bonded in a distorted single-bond geometry to one O2- and four Br1- atoms. The Re–O bond length is 1.75 Å. There are a spread of Re–Br bond distances ranging from 2.48–2.55 Å. In the second Re+4.33+ site, Re+4.33+ is bonded to five Br1- atoms to form a mixture of distorted edge and corner-sharing ReBr5 square pyramids. There are a spread of Re–Br bond distances ranging from 2.42–2.90 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re+4.33+ and two equivalent O2- atoms. Both O–O bond lengths are 2.89 Å. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent O2- and four Br1- atoms. There are two shorter (3.35 Å) and two longer (3.62 Å) O–Br bond lengths. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+4.33+ and one O2- atom. In the second Br1- site, Br1- is bonded in a distorted water-like geometry tomore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1193196

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; Re3Br9O2; Br-O-Re

OSTI Identifier:: 1684495

DOI:: https://doi.org/10.17188/1684495

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                    The Materials Project. Materials Data on Re3Br9O2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1684495.

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                    The Materials Project. Materials Data on Re3Br9O2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1684495

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                    The Materials Project. 2020.  
"Materials Data on Re3Br9O2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1684495.  https://www.osti.gov/servlets/purl/1684495. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1684495,

  title        = {Materials Data on Re3Br9O2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Re3O2Br9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Re+4.33+ sites. In the first Re+4.33+ site, Re+4.33+ is bonded in a distorted single-bond geometry to one O2- and four Br1- atoms. The Re–O bond length is 1.75 Å. There are a spread of Re–Br bond distances ranging from 2.48–2.55 Å. In the second Re+4.33+ site, Re+4.33+ is bonded to five Br1- atoms to form a mixture of distorted edge and corner-sharing ReBr5 square pyramids. There are a spread of Re–Br bond distances ranging from 2.42–2.90 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re+4.33+ and two equivalent O2- atoms. Both O–O bond lengths are 2.89 Å. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent O2- and four Br1- atoms. There are two shorter (3.35 Å) and two longer (3.62 Å) O–Br bond lengths. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+4.33+ and one O2- atom. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Re+4.33+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Re+4.33+ and two equivalent O2- atoms. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+4.33+ atom. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Re+4.33+ atoms. In the sixth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Re+4.33+ atoms.},

  doi          = {10.17188/1684495},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1684495

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