Materials Data on B84O11 by Materials Project

doi:10.17188/1291154

Title: Materials Data on B84O11 by Materials Project

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Abstract

B84O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighty-four inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.70–1.84 Å. In the second B site, B is bonded in a single-bond geometry to three B and one O atom. There are a spread of B–B bond distances ranging from 1.77–1.81 Å. The B–O bond length is 1.50 Å. In the third B site, B is bonded in a single-bond geometry to four B and one O atom. There are a spread of B–B bond distances ranging from 1.76–1.80 Å. The B–O bond length is 1.48 Å. In the fourth B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of B–B bond distances ranging from 1.78–2.28 Å. In the fifth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.76–1.79 Å. In the sixth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–Bmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 30 00:00:00 EDT 2020

Other Number(s):: mp-758800

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; B84O11; B-O

OSTI Identifier:: 1291154

DOI:: https://doi.org/10.17188/1291154

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                    The Materials Project. Materials Data on B84O11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1291154.

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                    The Materials Project. Materials Data on B84O11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1291154

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                    The Materials Project. 2020.  
"Materials Data on B84O11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1291154.  https://www.osti.gov/servlets/purl/1291154. Pub date:Sat May 30 00:00:00 EDT 2020

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@article{osti_1291154,

  title        = {Materials Data on B84O11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {B84O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighty-four inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.70–1.84 Å. In the second B site, B is bonded in a single-bond geometry to three B and one O atom. There are a spread of B–B bond distances ranging from 1.77–1.81 Å. The B–O bond length is 1.50 Å. In the third B site, B is bonded in a single-bond geometry to four B and one O atom. There are a spread of B–B bond distances ranging from 1.76–1.80 Å. The B–O bond length is 1.48 Å. In the fourth B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of B–B bond distances ranging from 1.78–2.28 Å. In the fifth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.76–1.79 Å. In the sixth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.68–1.83 Å. In the seventh B site, B is bonded in a single-bond geometry to four B and one O atom. There are a spread of B–B bond distances ranging from 1.76–1.81 Å. The B–O bond length is 1.48 Å. In the eighth B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of B–B bond distances ranging from 1.79–2.29 Å. In the ninth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.71–1.82 Å. In the tenth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.68–1.84 Å. In the eleventh B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.77–1.83 Å. In the twelfth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.76 Å) and one longer (1.77 Å) B–B bond length. In the thirteenth B site, B is bonded in a single-bond geometry to three B and one O atom. The B–B bond length is 1.77 Å. The B–O bond length is 1.50 Å. In the fourteenth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.69–1.80 Å. In the fifteenth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.69–1.84 Å. In the sixteenth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.71–1.80 Å. In the seventeenth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.69–1.81 Å. In the eighteenth B site, B is bonded in a single-bond geometry to three B and one O atom. There is one shorter (1.76 Å) and one longer (1.81 Å) B–B bond length. The B–O bond length is 1.49 Å. In the nineteenth B site, B is bonded in a single-bond geometry to three B and one O atom. There is two shorter (1.77 Å) and one longer (1.81 Å) B–B bond length. The B–O bond length is 1.49 Å. In the twentieth B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of B–B bond distances ranging from 1.78–1.86 Å. In the twenty-first B site, B is bonded in a single-bond geometry to five B and one O atom. There are a spread of B–B bond distances ranging from 1.76–1.80 Å. The B–O bond length is 1.47 Å. In the twenty-second B site, B is bonded in a single-bond geometry to four B and one O atom. The B–O bond length is 1.48 Å. In the twenty-third B site, B is bonded in a single-bond geometry to four B and one O atom. The B–O bond length is 1.48 Å. In the twenty-fourth B site, B is bonded in a single-bond geometry to three B and one O atom. The B–O bond length is 1.49 Å. In the twenty-fifth B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of B–B bond distances ranging from 1.78–2.25 Å. In the twenty-sixth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.76–1.78 Å. In the twenty-seventh B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.76–1.80 Å. In the twenty-eighth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is two shorter (1.78 Å) and one longer (1.85 Å) B–B bond length. In the twenty-ninth B site, B is bonded in a 6-coordinate geometry to six B atoms. The B–B bond length is 1.77 Å. In the thirtieth B site, B is bonded in a single-bond geometry to three B and one O atom. The B–B bond length is 1.81 Å. The B–O bond length is 1.49 Å. In the thirty-first B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of B–B bond distances ranging from 1.78–2.28 Å. In the thirty-second B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.70–1.81 Å. In the thirty-third B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.77 Å) and one longer (1.79 Å) B–B bond length. In the thirty-fourth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.70–1.78 Å. In the thirty-fifth B site, B is bonded in a single-bond geometry to four B and one O atom. The B–B bond length is 1.77 Å. The B–O bond length is 1.47 Å. In the thirty-sixth B site, B is bonded in a single-bond geometry to four B and one O atom. The B–B bond length is 1.77 Å. The B–O bond length is 1.48 Å. In the thirty-seventh B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.71–1.80 Å. In the thirty-eighth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.69 Å) and one longer (1.76 Å) B–B bond length. In the thirty-ninth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.70–1.81 Å. In the fortieth B site, B is bonded in a single-bond geometry to three B and one O atom. There is two shorter (1.76 Å) and one longer (1.81 Å) B–B bond length. The B–O bond length is 1.48 Å. In the forty-first B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of B–B bond distances ranging from 1.78–1.84 Å. In the forty-second B site, B is bonded in a single-bond geometry to three B and one O atom. There are a spread of B–B bond distances ranging from 1.77–1.80 Å. The B–O bond length is 1.49 Å. In the forty-third B site, B is bonded in a single-bond geometry to four B and one O atom. The B–O bond length is 1.47 Å. In the forty-fourth B site, B is bonded in a single-bond geometry to four B and one O atom. The B–O bond length is 1.47 Å. In the forty-fifth B site, B is bonded in a single-bond geometry to three B and one O atom. The B–O bond length is 1.49 Å. In the forty-sixth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.77–1.79 Å. In the forty-seventh B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.76 Å) and two longer (1.77 Å) B–B bond length. In the forty-eighth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.76–1.80 Å. In the forty-ninth B site, B is bonded in a single-bond geometry to four B and one O atom. There are a spread of B–B bond distances ranging from 1.76–1.80 Å. The B–O bond length is 1.48 Å. In the fiftieth B site, B is bonded in a single-bond geometry to three B and one O atom. There is one shorter (1.76 Å) and one longer (1.81 Å) B–B bond length. The B–O bond length is 1.48 Å. In the fifty-first B site, B is bonded in a 6-coordinate geometry to six B atoms. There is two shorter (1.78 Å) and one longer (1.81 Å) B–B bond length. In the fifty-second B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.68–1.80 Å. In the fifty-third B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.76 Å) and one longer (1.84 Å) B–B bond length. In the fifty-fourth B site, B is bonded in a single-bond geometry to four B and one O atom. There is one shorter (1.76 Å) and one longer (1.77 Å) B–B bond length. The B–O bond length is 1.48 Å. In the fifty-fifth B site, B is bonded in a single-bond geometry to three B and one O atom. The B–B bond length is 1.79 Å. The B–O bond length is 1.48 Å. In the fifty-sixth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.68–1.82 Å. In the fifty-seventh B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.70–1.82 Å. In the fifty-eighth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.70–1.80 Å. In the fifty-ninth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.69–1.85 Å. In the sixtieth B site, B is bonded in a single-bond geometry to four B and one O atom. There are a spread of B–B bond distances ranging from 1.76–1.80 Å. The B–O bond length is 1.47 Å. In the sixty-first B site, B is bonded in a single-bond geometry to four B and one O atom. There is one shorter (1.76 Å) and one longer (1.77 Å) B–B bond length. The B–O bond length is 1.47 Å. In the sixty-second B site, B is bonded in a single-bond geometry to four B and one O atom. There are a spread of B–B bond distances ranging from 1.76–1.81 Å. The B–O bond length is 1.48 Å. In the sixty-third B site, B is bonded in a single-bond geometry to three B and one O atom. There are a spread of B–B bond distances ranging from 1.77–1.81 Å. The B–O bond length is 1.49 Å. In the sixty-fourth B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of B–B bond distances ranging from 1.78–2.27 Å. In the sixty-fifth B site, B is bonded in a single-bond geometry to three B and one O atom. The B–B bond length is 1.76 Å. The B–O bond length is 1.48 Å. In the sixty-sixth B site, B is bonded in a single-bond geometry to three B and one O atom. The B–O bond length is 1.49 Å. In the sixty-seventh B site, B is bonded in a single-bond geometry to four B and one O atom. The B–O bond length is 1.48 Å. In the sixty-eighth B site, B is bonded in a 6-coordinate geometry to six B atoms. The B–B bond length is 1.77 Å. In the sixty-ninth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.77–1.84 Å. In the seventieth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.76–1.78 Å. In the seventy-first B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.80 Å) and one longer (1.84 Å) B–B bond length. In the seventy-second B site, B is bonded in a single-bond geometry to three B and one O atom. There is one shorter (1.78 Å) and one longer (1.82 Å) B–B bond length. The B–O bond length is 1.49 Å. In the seventy-third B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.71 Å) and one longer (1.80 Å) B–B bond length. In the seventy-fourth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.69–1.83 Å. In the seventy-fifth B site, B is bonded in a 6-coordinate geometry to six B atoms. In the seventy-sixth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.77 Å) and one longer (1.78 Å) B–B bond length. In the seventy-seventh B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of B–B bond distances ranging from 1.79–2.28 Å. In the se},

  doi          = {10.17188/1291154},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 30 00:00:00 EDT 2020},

  month        = {Sat May 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1291154

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