Materials Data on BaAlBO3F2 by Materials Project

doi:10.17188/1270361

Title: Materials Data on BaAlBO3F2 by Materials Project

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Abstract

BaAlBO3F2 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- and six equivalent F1- atoms to form BaO6F6 cuboctahedra that share edges with six equivalent BaO6F6 cuboctahedra, edges with six equivalent AlO3F2 trigonal bipyramids, and faces with two equivalent BaO6F6 cuboctahedra. All Ba–O bond lengths are 2.99 Å. All Ba–F bond lengths are 2.90 Å. Al3+ is bonded to three equivalent O2- and two equivalent F1- atoms to form AlO3F2 trigonal bipyramids that share edges with six equivalent BaO6F6 cuboctahedra. All Al–O bond lengths are 1.81 Å. Both Al–F bond lengths are 1.86 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Al3+, and one B3+ atom. F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-17

Other Number(s):: mp-558491

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; BaAlBO3F2; Al-B-Ba-F-O

OSTI Identifier:: 1270361

DOI:: https://doi.org/10.17188/1270361

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                    The Materials Project. Materials Data on BaAlBO3F2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270361.

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                    The Materials Project. Materials Data on BaAlBO3F2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270361

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                    The Materials Project. 2020.  
"Materials Data on BaAlBO3F2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270361.  https://www.osti.gov/servlets/purl/1270361. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1270361,

  title        = {Materials Data on BaAlBO3F2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaAlBO3F2 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- and six equivalent F1- atoms to form BaO6F6 cuboctahedra that share edges with six equivalent BaO6F6 cuboctahedra, edges with six equivalent AlO3F2 trigonal bipyramids, and faces with two equivalent BaO6F6 cuboctahedra. All Ba–O bond lengths are 2.99 Å. All Ba–F bond lengths are 2.90 Å. Al3+ is bonded to three equivalent O2- and two equivalent F1- atoms to form AlO3F2 trigonal bipyramids that share edges with six equivalent BaO6F6 cuboctahedra. All Al–O bond lengths are 1.81 Å. Both Al–F bond lengths are 1.86 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Al3+, and one B3+ atom. F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom.},

  doi          = {10.17188/1270361},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1270361

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