Materials Data on Ba(BO2)5 by Materials Project

doi:10.17188/1754746

Title: Materials Data on Ba(BO2)5 by Materials Project

Dataset
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Abstract

Ba(BO2)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.06 Å. There are five inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.34–1.47 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. There are ten inequivalent O sites. In the first O site, O is bondedmore »« less

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1182361

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; B-Ba-O; Ba(BO2)5; crystal structure

OSTI Identifier:: 1754746

DOI:: https://doi.org/10.17188/1754746

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                    Materials Data on Ba(BO2)5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1754746.

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                    Materials Data on Ba(BO2)5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1754746

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                    2020.  
"Materials Data on Ba(BO2)5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1754746.  https://www.osti.gov/servlets/purl/1754746. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1754746,

  title        = {Materials Data on Ba(BO2)5 by Materials Project},

  
  abstractNote = {Ba(BO2)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.06 Å. There are five inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.34–1.47 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and two B atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent Ba and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms. In the ninth O site, O is bonded in a distorted single-bond geometry to one B and one O atom. The O–O bond length is 1.35 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Ba and one O atom.},

  doi          = {10.17188/1754746},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1754746

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