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Title: Materials Data on Ba5B4O11 by Materials Project

Abstract

Ba5(BO3)2(B2O5) crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are fifteen inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.98 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.16 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–2.98 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.97 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.15 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.90 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to ninemore » O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.25 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.24 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.20 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.08 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.19 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.05 Å. In the thirteenth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.13 Å. In the fourteenth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.86 Å. In the fifteenth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.28 Å. There are twelve inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.46 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.47 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.46 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.46 Å) B–O bond length. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.47 Å. In the twelfth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.47 Å) B–O bond length. There are thirty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two B3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two B3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-3974
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ba5B4O11; B-Ba-O
OSTI Identifier:
1207693
DOI:
10.17188/1207693

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba5B4O11 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1207693.
Persson, Kristin, & Project, Materials. Materials Data on Ba5B4O11 by Materials Project. United States. doi:10.17188/1207693.
Persson, Kristin, and Project, Materials. 2014. "Materials Data on Ba5B4O11 by Materials Project". United States. doi:10.17188/1207693. https://www.osti.gov/servlets/purl/1207693. Pub date:Wed Feb 19 00:00:00 EST 2014
@article{osti_1207693,
title = {Materials Data on Ba5B4O11 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba5(BO3)2(B2O5) crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are fifteen inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.98 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.16 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–2.98 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.97 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.15 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.90 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.25 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.24 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.20 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.08 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.19 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.05 Å. In the thirteenth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.13 Å. In the fourteenth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.86 Å. In the fifteenth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.28 Å. There are twelve inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.46 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.47 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.46 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.46 Å) B–O bond length. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.47 Å. In the twelfth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.47 Å) B–O bond length. There are thirty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two B3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two B3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom.},
doi = {10.17188/1207693},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}

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