Materials Data on BaCuB2O5 by Materials Project

doi:10.17188/1267482

Title: Materials Data on BaCuB2O5 by Materials Project

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Abstract

BaCu(B2O5) crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.05 Å. Cu2+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ba2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Cu2+, and one B3+ atom.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-551135

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; BaCuB2O5; B-Ba-Cu-O

OSTI Identifier:: 1267482

DOI:: https://doi.org/10.17188/1267482

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                    The Materials Project. Materials Data on BaCuB2O5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267482.

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                    The Materials Project. Materials Data on BaCuB2O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1267482

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                    The Materials Project. 2020.  
"Materials Data on BaCuB2O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1267482.  https://www.osti.gov/servlets/purl/1267482. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1267482,

  title        = {Materials Data on BaCuB2O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaCu(B2O5) crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.05 Å. Cu2+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ba2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Cu2+, and one B3+ atom.},

  doi          = {10.17188/1267482},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1267482

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