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Title: Materials Data on BaFe5Bi4O15 by Materials Project

Abstract

BaFe5Bi4O15 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.21 Å. There are five inequivalent Fe+2.80+ sites. In the first Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Fe–O bond distances ranging from 2.02–2.08 Å. In the second Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–26°. There are a spread of Fe–O bond distances ranging from 1.96–2.22 Å. In the third Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Fe–O bond distances ranging from 1.98–2.12 Å. In the fourth Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–29°. There are a spread of Fe–O bond distances ranging from 1.95–2.17 Å. In the fifth Fe+2.80+ site, Fe+2.80+ is bonded to six O2-more » atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–25°. There are a spread of Fe–O bond distances ranging from 1.97–2.12 Å. There are four inequivalent Bi+3.50+ sites. In the first Bi+3.50+ site, Bi+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.57 Å. In the second Bi+3.50+ site, Bi+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.65 Å. In the third Bi+3.50+ site, Bi+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.60 Å. In the fourth Bi+3.50+ site, Bi+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.55 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe+2.80+ and two Bi+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two Fe+2.80+, and one Bi+3.50+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Fe+2.80+ and two Bi+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two Fe+2.80+, and two Bi+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Fe+2.80+, and one Bi+3.50+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Fe+2.80+, and two Bi+3.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+, two Fe+2.80+, and one Bi+3.50+ atom. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe+2.80+ and two Bi+3.50+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Fe+2.80+, and two Bi+3.50+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Fe+2.80+, and one Bi+3.50+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, two Fe+2.80+, and two Bi+3.50+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Fe+2.80+, and two Bi+3.50+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe+2.80+ and two Bi+3.50+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Fe+2.80+, and one Bi+3.50+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Fe+2.80+, and one Bi+3.50+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1228771
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; BaFe5Bi4O15; Ba-Bi-Fe-O
OSTI Identifier:
1696150
DOI:
https://doi.org/10.17188/1696150

Citation Formats

The Materials Project. Materials Data on BaFe5Bi4O15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1696150.
The Materials Project. Materials Data on BaFe5Bi4O15 by Materials Project. United States. doi:https://doi.org/10.17188/1696150
The Materials Project. 2020. "Materials Data on BaFe5Bi4O15 by Materials Project". United States. doi:https://doi.org/10.17188/1696150. https://www.osti.gov/servlets/purl/1696150. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1696150,
title = {Materials Data on BaFe5Bi4O15 by Materials Project},
author = {The Materials Project},
abstractNote = {BaFe5Bi4O15 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.21 Å. There are five inequivalent Fe+2.80+ sites. In the first Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Fe–O bond distances ranging from 2.02–2.08 Å. In the second Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–26°. There are a spread of Fe–O bond distances ranging from 1.96–2.22 Å. In the third Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Fe–O bond distances ranging from 1.98–2.12 Å. In the fourth Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–29°. There are a spread of Fe–O bond distances ranging from 1.95–2.17 Å. In the fifth Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–25°. There are a spread of Fe–O bond distances ranging from 1.97–2.12 Å. There are four inequivalent Bi+3.50+ sites. In the first Bi+3.50+ site, Bi+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.57 Å. In the second Bi+3.50+ site, Bi+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.65 Å. In the third Bi+3.50+ site, Bi+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.60 Å. In the fourth Bi+3.50+ site, Bi+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.55 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe+2.80+ and two Bi+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two Fe+2.80+, and one Bi+3.50+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Fe+2.80+ and two Bi+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two Fe+2.80+, and two Bi+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Fe+2.80+, and one Bi+3.50+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Fe+2.80+, and two Bi+3.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+, two Fe+2.80+, and one Bi+3.50+ atom. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe+2.80+ and two Bi+3.50+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Fe+2.80+, and two Bi+3.50+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Fe+2.80+, and one Bi+3.50+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, two Fe+2.80+, and two Bi+3.50+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Fe+2.80+, and two Bi+3.50+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe+2.80+ and two Bi+3.50+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Fe+2.80+, and one Bi+3.50+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Fe+2.80+, and one Bi+3.50+ atom.},
doi = {10.17188/1696150},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}