Materials Data on Al2Fe3(BiO4)3 by Materials Project

Dataset · Sun Jan 13 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1743972· OSTI ID:1743972

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1743972
• Report Number(s): mp-1229137
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Bi-Fe-O
Al2Fe3(BiO4)3
crystal structure