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Title: Materials Data on Al2Fe3(BiO4)3 by Materials Project

Abstract

Fe3Al2(BiO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.75–2.10 Å. In the second Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.62–2.60 Å. In the third Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.79–2.33 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.82–2.05 Å. In the second Al3+ site, Al3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Al–O bond distances ranging from 1.57–2.55 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.55 Å.more » In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.81 Å. In the third Bi3+ site, Bi3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.05–2.56 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Al3+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Al3+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Fe3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, one Al3+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+, two Al3+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+ and three Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, two Al3+, and two Bi3+ atoms.« less

Publication Date:
Other Number(s):
mp-1229137
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; Al2Fe3(BiO4)3; Al-Bi-Fe-O
OSTI Identifier:
1743972
DOI:
https://doi.org/10.17188/1743972

Citation Formats

The Materials Project. Materials Data on Al2Fe3(BiO4)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1743972.
The Materials Project. Materials Data on Al2Fe3(BiO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1743972
The Materials Project. 2019. "Materials Data on Al2Fe3(BiO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1743972. https://www.osti.gov/servlets/purl/1743972. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1743972,
title = {Materials Data on Al2Fe3(BiO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe3Al2(BiO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.75–2.10 Å. In the second Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.62–2.60 Å. In the third Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.79–2.33 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.82–2.05 Å. In the second Al3+ site, Al3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Al–O bond distances ranging from 1.57–2.55 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.55 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.81 Å. In the third Bi3+ site, Bi3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.05–2.56 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Al3+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Al3+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Fe3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, one Al3+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+, two Al3+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+ and three Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, two Al3+, and two Bi3+ atoms.},
doi = {10.17188/1743972},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}