Materials Data on UBr4O9 by Materials Project

doi:10.17188/1711316

Title: Materials Data on UBr4O9 by Materials Project

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Abstract

U(O2Br)3O2BrO crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules; one BrO cluster; and two U(O2Br)3 sheets oriented in the (0, 0, 1) direction. In the BrO cluster, O2- is bonded in a 2-coordinate geometry to two equivalent Br+3.50+ atoms. There are one shorter (1.72 Å) and one longer (2.38 Å) O–Br bond lengths. Br+3.50+ is bonded in a distorted L-shaped geometry to two equivalent O2- atoms. In each U(O2Br)3 sheet, U4+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.85–2.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one U4+ and two Br+3.50+ atoms. There are one shorter (1.82 Å) and one longer (2.45 Å) O–Br bond lengths. In the second O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one U4+ and one Br+3.50+ atom. The O–Br bond length is 1.73 Å. In the fourth O2- site, O2- is bonded in a single-bondmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1179290

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; UBr4O9; Br-O-U

OSTI Identifier:: 1711316

DOI:: https://doi.org/10.17188/1711316

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                    The Materials Project. Materials Data on UBr4O9 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1711316.

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                    The Materials Project. Materials Data on UBr4O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1711316

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                    The Materials Project. 2019.  
"Materials Data on UBr4O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1711316.  https://www.osti.gov/servlets/purl/1711316. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1711316,

  title        = {Materials Data on UBr4O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {U(O2Br)3O2BrO crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules; one BrO cluster; and two U(O2Br)3 sheets oriented in the (0, 0, 1) direction. In the BrO cluster, O2- is bonded in a 2-coordinate geometry to two equivalent Br+3.50+ atoms. There are one shorter (1.72 Å) and one longer (2.38 Å) O–Br bond lengths. Br+3.50+ is bonded in a distorted L-shaped geometry to two equivalent O2- atoms. In each U(O2Br)3 sheet, U4+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.85–2.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one U4+ and two Br+3.50+ atoms. There are one shorter (1.82 Å) and one longer (2.45 Å) O–Br bond lengths. In the second O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one U4+ and one Br+3.50+ atom. The O–Br bond length is 1.73 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U4+ and one Br+3.50+ atom. The O–Br bond length is 1.82 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one U4+ and one Br+3.50+ atom. The O–Br bond length is 1.79 Å. There are three inequivalent Br+3.50+ sites. In the first Br+3.50+ site, Br+3.50+ is bonded in a single-bond geometry to one O2- atom. In the second Br+3.50+ site, Br+3.50+ is bonded in a water-like geometry to two O2- atoms. In the third Br+3.50+ site, Br+3.50+ is bonded in a linear geometry to two O2- atoms.},

  doi          = {10.17188/1711316},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1711316

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