Materials Data on Br2O3 by Materials Project

doi:10.17188/1203003

Title: Materials Data on Br2O3 by Materials Project

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Abstract

O3Br2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four O3Br2 clusters and two O3Br2 ribbons oriented in the (0, 1, 0) direction. In each O3Br2 cluster, there are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Br atoms. There is one shorter (1.89 Å) and one longer (1.90 Å) O–Br bond length. In the second O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.65 Å. In the third O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.65 Å. There are two 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 trigonal non-coplanar geometry to three O atoms. In each O3Br2 ribbon, there are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Br atoms. There are one shorter (1.66 Å) and one longer (2.49 Å) O–Br bond lengths. In the secondmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-28933

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; Br2O3; Br-O

OSTI Identifier:: 1203003

DOI:: https://doi.org/10.17188/1203003

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                    The Materials Project. Materials Data on Br2O3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203003.

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                    The Materials Project. Materials Data on Br2O3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203003

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                    The Materials Project. 2020.  
"Materials Data on Br2O3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203003.  https://www.osti.gov/servlets/purl/1203003. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1203003,

  title        = {Materials Data on Br2O3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {O3Br2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four O3Br2 clusters and two O3Br2 ribbons oriented in the (0, 1, 0) direction. In each O3Br2 cluster, there are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Br atoms. There is one shorter (1.89 Å) and one longer (1.90 Å) O–Br bond length. In the second O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.65 Å. In the third O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.65 Å. There are two 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 trigonal non-coplanar geometry to three O atoms. In each O3Br2 ribbon, there are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Br atoms. There are one shorter (1.66 Å) and one longer (2.49 Å) O–Br bond lengths. In the second O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.64 Å. In the third O site, O is bonded in a bent 120 degrees geometry to two Br atoms. There is one shorter (1.85 Å) and one longer (1.94 Å) O–Br bond length. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 2-coordinate geometry to two O atoms. In the second Br site, Br is bonded in a trigonal non-coplanar geometry to three O atoms.},

  doi          = {10.17188/1203003},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1203003

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