Materials Data on Ba2SrB18 by Materials Project

doi:10.17188/1718390

Title: Materials Data on Ba2SrB18 by Materials Project

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Abstract

Ba2SrB18 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to twenty-four B+0.33- atoms. There are sixteen shorter (3.13 Å) and eight longer (3.14 Å) Ba–B bond lengths. Sr2+ is bonded in a 1-coordinate geometry to twenty-four B+0.33- atoms. There are sixteen shorter (3.12 Å) and eight longer (3.13 Å) Sr–B bond lengths. There are five inequivalent B+0.33- sites. In the first B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and five B+0.33- atoms. There is one shorter (1.74 Å) and four longer (1.78 Å) B–B bond length. In the second B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and five B+0.33- atoms. There is one shorter (1.74 Å) and four longer (1.78 Å) B–B bond length. In the third B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and five B+0.33- atoms. The B–B bond length is 1.75 Å. In the fourth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and five B+0.33- atoms. In the fifth B+0.33- site, B+0.33- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1228370

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; Ba2SrB18; B-Ba-Sr

OSTI Identifier:: 1718390

DOI:: https://doi.org/10.17188/1718390

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                    The Materials Project. Materials Data on Ba2SrB18 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1718390.

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                    The Materials Project. Materials Data on Ba2SrB18 by Materials Project.  United States.  doi:https://doi.org/10.17188/1718390

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                    The Materials Project. 2020.  
"Materials Data on Ba2SrB18 by Materials Project".  United States.  doi:https://doi.org/10.17188/1718390.  https://www.osti.gov/servlets/purl/1718390. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1718390,

  title        = {Materials Data on Ba2SrB18 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2SrB18 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to twenty-four B+0.33- atoms. There are sixteen shorter (3.13 Å) and eight longer (3.14 Å) Ba–B bond lengths. Sr2+ is bonded in a 1-coordinate geometry to twenty-four B+0.33- atoms. There are sixteen shorter (3.12 Å) and eight longer (3.13 Å) Sr–B bond lengths. There are five inequivalent B+0.33- sites. In the first B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and five B+0.33- atoms. There is one shorter (1.74 Å) and four longer (1.78 Å) B–B bond length. In the second B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and five B+0.33- atoms. There is one shorter (1.74 Å) and four longer (1.78 Å) B–B bond length. In the third B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and five B+0.33- atoms. The B–B bond length is 1.75 Å. In the fourth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and five B+0.33- atoms. In the fifth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to four equivalent Sr2+ and five B+0.33- atoms. The B–B bond length is 1.72 Å.},

  doi          = {10.17188/1718390},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1718390

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