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Title: Materials Data on Ba8(Bi2O7)3 by Materials Project

Abstract

Ba8(Bi2O7)3 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first 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 2.72–3.31 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.19 Å. In the third Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.39 Å. In the fourth 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 2.79–3.31 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.37 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.28 Å. In the seventh Ba2+ site, Ba2+ is bonded inmore » a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.31 Å. In the eighth Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Ba–O bond distances ranging from 2.49–2.53 Å. There are seven inequivalent Bi+4.33+ sites. In the first Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one BaO6 octahedra and corners with five BiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–23°. There are a spread of Bi–O bond distances ranging from 2.07–2.22 Å. In the second Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. There are a spread of Bi–O bond distances ranging from 2.29–2.32 Å. In the third Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BaO6 octahedra and corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Bi–O bond distances ranging from 2.06–2.23 Å. In the fourth Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are a spread of Bi–O bond distances ranging from 2.25–2.30 Å. In the fifth Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BaO6 octahedra and corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Bi–O bond distances ranging from 2.08–2.21 Å. In the sixth Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BaO6 octahedra and corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Bi–O bond distances ranging from 2.07–2.23 Å. In the seventh Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of Bi–O bond distances ranging from 2.26–2.32 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and two Bi+4.33+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and one Bi+4.33+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi+4.33+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi+4.33+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi+4.33+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Bi+4.33+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi+4.33+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi+4.33+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-867542
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; Ba8(Bi2O7)3; Ba-Bi-O
OSTI Identifier:
1312078
DOI:
https://doi.org/10.17188/1312078

Citation Formats

The Materials Project. Materials Data on Ba8(Bi2O7)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1312078.
The Materials Project. Materials Data on Ba8(Bi2O7)3 by Materials Project. United States. doi:https://doi.org/10.17188/1312078
The Materials Project. 2020. "Materials Data on Ba8(Bi2O7)3 by Materials Project". United States. doi:https://doi.org/10.17188/1312078. https://www.osti.gov/servlets/purl/1312078. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1312078,
title = {Materials Data on Ba8(Bi2O7)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba8(Bi2O7)3 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first 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 2.72–3.31 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.19 Å. In the third Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.39 Å. In the fourth 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 2.79–3.31 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.37 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.28 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 2.70–3.31 Å. In the eighth Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Ba–O bond distances ranging from 2.49–2.53 Å. There are seven inequivalent Bi+4.33+ sites. In the first Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one BaO6 octahedra and corners with five BiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–23°. There are a spread of Bi–O bond distances ranging from 2.07–2.22 Å. In the second Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. There are a spread of Bi–O bond distances ranging from 2.29–2.32 Å. In the third Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BaO6 octahedra and corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Bi–O bond distances ranging from 2.06–2.23 Å. In the fourth Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are a spread of Bi–O bond distances ranging from 2.25–2.30 Å. In the fifth Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BaO6 octahedra and corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Bi–O bond distances ranging from 2.08–2.21 Å. In the sixth Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BaO6 octahedra and corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Bi–O bond distances ranging from 2.07–2.23 Å. In the seventh Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of Bi–O bond distances ranging from 2.26–2.32 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and two Bi+4.33+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and one Bi+4.33+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi+4.33+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi+4.33+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi+4.33+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Bi+4.33+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi+4.33+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi+4.33+ atom.},
doi = {10.17188/1312078},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}