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Title: Materials Data on B36O5 by Materials Project

Abstract

B36O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are thirty-six inequivalent B sites. In the first 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 1.77–1.82 Å. The B–O bond length is 1.50 Å. In the 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 1.69–1.81 Å. In the third 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 1.70–1.79 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 1.78–2.31 Å. In the fifth 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 1.77–1.81 Å. The B–O bond length is 1.48 Å. In the sixth B site, B is bonded in a single-bond geometry to four B and one O atom. There are amore » spread of B–B bond distances ranging from 1.77–1.81 Å. The B–O bond length is 1.47 Å. In the 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 1.70–1.81 Å. In the eighth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.68 Å) and one longer (1.79 Å) B–B bond length. In the 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 1.76–1.81 Å. The B–O bond length is 1.48 Å. In the tenth 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 1.77–2.31 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 1.70–1.81 Å. In the twelfth 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 thirteenth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.77 Å) and one longer (1.80 Å) B–B bond length. In the fourteenth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.70 Å) and one longer (1.80 Å) B–B bond length. In the fifteenth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.77 Å) and two longer (1.80 Å) B–B bond length. 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 1.78–1.81 Å. In the seventeenth B site, B is bonded in a single-bond geometry to three B and one O atom. The B–B bond length is 1.82 Å. The B–O bond length is 1.49 Å. In the eighteenth B site, B is bonded in a 6-coordinate geometry to six B atoms. The B–B bond length is 1.70 Å. In the nineteenth B site, B is bonded in a single-bond geometry to three B and one O atom. The B–B bond length is 1.80 Å. The B–O bond length is 1.49 Å. In the twentieth 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 1.77–1.80 Å. The B–O bond length is 1.48 Å. In the twenty-first B site, B is bonded in a 6-coordinate geometry to six B atoms. Both B–B bond lengths are 1.80 Å. In the twenty-second 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 1.49 Å. In the twenty-third B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.72 Å) and one longer (1.77 Å) B–B bond length. In the twenty-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 1.68–1.83 Å. In the twenty-fifth 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 1.48 Å. In the twenty-sixth 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 (1.80 Å) B–B bond length. The B–O bond length is 1.48 Å. In the twenty-seventh 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-eighth 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 1.48 Å. In the twenty-ninth B site, B is bonded in a 6-coordinate geometry to six B atoms. Both B–B bond lengths are 1.77 Å. In the thirtieth 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 thirty-first B site, B is bonded in a single-bond geometry to four B and one O atom. There is one shorter (1.79 Å) and one longer (1.80 Å) B–B bond length. The B–O bond length is 1.48 Å. In the thirty-second B site, B is bonded in a single-bond geometry to three B and one O atom. The B–B bond length is 1.80 Å. The B–O bond length is 1.50 Å. In the thirty-third B site, B is bonded in a 6-coordinate geometry to six B atoms. In the thirty-fourth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.77 Å) and one longer (1.84 Å) B–B bond length. In the thirty-fifth B site, B is bonded in a 7-coordinate geometry to seven B atoms. The B–B bond length is 1.84 Å. In the thirty-sixth B site, B is bonded in a 6-coordinate geometry to six B atoms. The B–B bond length is 1.69 Å. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three B atoms. In the second O site, O is bonded in a trigonal planar geometry to three B atoms. In the third O site, O is bonded in a trigonal planar geometry to three B atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three B atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three B atoms.« less

Publication Date:
Other Number(s):
mp-32715
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-O; B36O5; crystal structure
OSTI Identifier:
1206362
DOI:
https://doi.org/10.17188/1206362

Citation Formats

Materials Data on B36O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206362.
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Materials Data on B36O5 by Materials Project. United States. doi:https://doi.org/10.17188/1206362
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2020. "Materials Data on B36O5 by Materials Project". United States. doi:https://doi.org/10.17188/1206362. https://www.osti.gov/servlets/purl/1206362. Pub date:Thu May 28 04:00:00 UTC 2020
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@article{osti_1206362,
title = {Materials Data on B36O5 by Materials Project},
abstractNote = {B36O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are thirty-six inequivalent B sites. In the first 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 1.77–1.82 Å. The B–O bond length is 1.50 Å. In the 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 1.69–1.81 Å. In the third 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 1.70–1.79 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 1.78–2.31 Å. In the fifth 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 1.77–1.81 Å. The B–O bond length is 1.48 Å. In the sixth 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 1.77–1.81 Å. The B–O bond length is 1.47 Å. In the 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 1.70–1.81 Å. In the eighth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.68 Å) and one longer (1.79 Å) B–B bond length. In the 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 1.76–1.81 Å. The B–O bond length is 1.48 Å. In the tenth 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 1.77–2.31 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 1.70–1.81 Å. In the twelfth 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 thirteenth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.77 Å) and one longer (1.80 Å) B–B bond length. In the fourteenth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.70 Å) and one longer (1.80 Å) B–B bond length. In the fifteenth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.77 Å) and two longer (1.80 Å) B–B bond length. 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 1.78–1.81 Å. In the seventeenth B site, B is bonded in a single-bond geometry to three B and one O atom. The B–B bond length is 1.82 Å. The B–O bond length is 1.49 Å. In the eighteenth B site, B is bonded in a 6-coordinate geometry to six B atoms. The B–B bond length is 1.70 Å. In the nineteenth B site, B is bonded in a single-bond geometry to three B and one O atom. The B–B bond length is 1.80 Å. The B–O bond length is 1.49 Å. In the twentieth 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 1.77–1.80 Å. The B–O bond length is 1.48 Å. In the twenty-first B site, B is bonded in a 6-coordinate geometry to six B atoms. Both B–B bond lengths are 1.80 Å. In the twenty-second 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 1.49 Å. In the twenty-third B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.72 Å) and one longer (1.77 Å) B–B bond length. In the twenty-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 1.68–1.83 Å. In the twenty-fifth 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 1.48 Å. In the twenty-sixth 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 (1.80 Å) B–B bond length. The B–O bond length is 1.48 Å. In the twenty-seventh 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-eighth 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 1.48 Å. In the twenty-ninth B site, B is bonded in a 6-coordinate geometry to six B atoms. Both B–B bond lengths are 1.77 Å. In the thirtieth 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 thirty-first B site, B is bonded in a single-bond geometry to four B and one O atom. There is one shorter (1.79 Å) and one longer (1.80 Å) B–B bond length. The B–O bond length is 1.48 Å. In the thirty-second B site, B is bonded in a single-bond geometry to three B and one O atom. The B–B bond length is 1.80 Å. The B–O bond length is 1.50 Å. In the thirty-third B site, B is bonded in a 6-coordinate geometry to six B atoms. In the thirty-fourth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.77 Å) and one longer (1.84 Å) B–B bond length. In the thirty-fifth B site, B is bonded in a 7-coordinate geometry to seven B atoms. The B–B bond length is 1.84 Å. In the thirty-sixth B site, B is bonded in a 6-coordinate geometry to six B atoms. The B–B bond length is 1.69 Å. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three B atoms. In the second O site, O is bonded in a trigonal planar geometry to three B atoms. In the third O site, O is bonded in a trigonal planar geometry to three B atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three B atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three B atoms.},
doi = {10.17188/1206362},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
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DOI: https://doi.org/10.17188/1206362
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