Materials Data on CeBr3O7 by Materials Project

doi:10.17188/1721321

Title: Materials Data on CeBr3O7 by Materials Project

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Abstract

CeO5Br3O2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two hydrogen peroxide molecules and one CeO5Br3 ribbon oriented in the (1, 0, 0) direction. In the CeO5Br3 ribbon, Ce is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ce–O bond distances ranging from 1.91–2.47 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ce and one Br atom. The O–Br bond length is 1.74 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Ce and one Br atom. The O–Br bond length is 2.37 Å. In the third O site, O is bonded in a water-like geometry to one Ce and one Br atom. The O–Br bond length is 1.80 Å. In the fourth O site, O is bonded in a linear geometry to one Ce and one Br atom. The O–Br bond length is 1.81 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ce and one Br atom. The O–Br bond length is 1.77 Å. There aremore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1182278

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; CeBr3O7; Br-Ce-O

OSTI Identifier:: 1721321

DOI:: https://doi.org/10.17188/1721321

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                    The Materials Project. Materials Data on CeBr3O7 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1721321.

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                    The Materials Project. Materials Data on CeBr3O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1721321

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                    The Materials Project. 2019.  
"Materials Data on CeBr3O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1721321.  https://www.osti.gov/servlets/purl/1721321. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1721321,

  title        = {Materials Data on CeBr3O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CeO5Br3O2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two hydrogen peroxide molecules and one CeO5Br3 ribbon oriented in the (1, 0, 0) direction. In the CeO5Br3 ribbon, Ce is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ce–O bond distances ranging from 1.91–2.47 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ce and one Br atom. The O–Br bond length is 1.74 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Ce and one Br atom. The O–Br bond length is 2.37 Å. In the third O site, O is bonded in a water-like geometry to one Ce and one Br atom. The O–Br bond length is 1.80 Å. In the fourth O site, O is bonded in a linear geometry to one Ce and one Br atom. The O–Br bond length is 1.81 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ce and one Br atom. The O–Br bond length is 1.77 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one O atom. In the second Br site, Br is bonded in a distorted T-shaped geometry to three O atoms. In the third Br site, Br is bonded in a single-bond geometry to one O atom.},

  doi          = {10.17188/1721321},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1721321

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