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Title: Materials Data on LaFe5Bi4O15 by Materials Project

Abstract

LaFe5Bi4O15 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.58 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.56 Å. There are ten inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Fe–O bond distances ranging from 1.98–2.16 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are a spread of Fe–O bond distances ranging from 1.97–2.17 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–30°. There are a spread of Fe–O bond distances ranging from 2.00–2.13 Å. In the fourth Fe3+ site,more » Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of Fe–O bond distances ranging from 1.98–2.17 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Fe–O bond distances ranging from 1.97–2.17 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Fe–O bond distances ranging from 2.02–2.12 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Fe–O bond distances ranging from 1.99–2.14 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are a spread of Fe–O bond distances ranging from 1.99–2.16 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Fe–O bond distances ranging from 1.99–2.14 Å. There are eight inequivalent Bi3+ sites. In the first 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 2.33–2.49 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 2.33–2.51 Å. In the third 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 2.33–2.48 Å. In the fourth 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 2.33–2.48 Å. In the fifth 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 2.30–2.52 Å. In the sixth 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 2.34–2.52 Å. In the seventh 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 2.33–2.50 Å. In the eighth 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 2.34–2.48 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the second O2- site, O2- is bonded to one La3+, two Fe3+, and one Bi3+ atom to form distorted OLaFe2Bi tetrahedra that share corners with three OLaFe2Bi tetrahedra and edges with two OFe2Bi2 tetrahedra. In the third O2- site, O2- is bonded to one La3+, two Fe3+, and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OLaFe2Bi tetrahedra. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded to one La3+, two Fe3+, and one Bi3+ atom to form distorted corner-sharing OLaFe2Bi tetrahedra. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded to one La3+, two Fe3+, and one Bi3+ atom to form distorted corner-sharing OLaFe2Bi tetrahedra. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded to one La3+, two Fe3+, and one Bi3+ atom to form distorted OLaFe2Bi tetrahedra that share corners with three OFe2Bi2 tetrahedra and an edgeedge with one OLaFe2Bi tetrahedra. In the thirteenth O2- site, O2- is bonded to one La3+, two Fe3+, and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OLaFe2Bi tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one La3+, two Fe3+, and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded to two Fe3+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OFe2Bi2 tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two Fe3+, and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one La3+, two Fe3+, and one Bi3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two Fe3+, and one Bi3+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded to two Fe3+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OFe2Bi2 tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two Fe3+, and one Bi3+ atom. In the thirtieth O2- site, O2- is bonded in a distorted see-saw-like geometry to one La3+, two Fe3+, and one Bi3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1223688
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; LaFe5Bi4O15; Bi-Fe-La-O
OSTI Identifier:
1685110
DOI:
https://doi.org/10.17188/1685110

Citation Formats

The Materials Project. Materials Data on LaFe5Bi4O15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685110.
The Materials Project. Materials Data on LaFe5Bi4O15 by Materials Project. United States. doi:https://doi.org/10.17188/1685110
The Materials Project. 2020. "Materials Data on LaFe5Bi4O15 by Materials Project". United States. doi:https://doi.org/10.17188/1685110. https://www.osti.gov/servlets/purl/1685110. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1685110,
title = {Materials Data on LaFe5Bi4O15 by Materials Project},
author = {The Materials Project},
abstractNote = {LaFe5Bi4O15 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.58 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.56 Å. There are ten inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Fe–O bond distances ranging from 1.98–2.16 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are a spread of Fe–O bond distances ranging from 1.97–2.17 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–30°. There are a spread of Fe–O bond distances ranging from 2.00–2.13 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of Fe–O bond distances ranging from 1.98–2.17 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Fe–O bond distances ranging from 1.97–2.17 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Fe–O bond distances ranging from 2.02–2.12 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Fe–O bond distances ranging from 1.99–2.14 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are a spread of Fe–O bond distances ranging from 1.99–2.16 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Fe–O bond distances ranging from 1.99–2.14 Å. There are eight inequivalent Bi3+ sites. In the first 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 2.33–2.49 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 2.33–2.51 Å. In the third 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 2.33–2.48 Å. In the fourth 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 2.33–2.48 Å. In the fifth 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 2.30–2.52 Å. In the sixth 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 2.34–2.52 Å. In the seventh 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 2.33–2.50 Å. In the eighth 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 2.34–2.48 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the second O2- site, O2- is bonded to one La3+, two Fe3+, and one Bi3+ atom to form distorted OLaFe2Bi tetrahedra that share corners with three OLaFe2Bi tetrahedra and edges with two OFe2Bi2 tetrahedra. In the third O2- site, O2- is bonded to one La3+, two Fe3+, and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OLaFe2Bi tetrahedra. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded to one La3+, two Fe3+, and one Bi3+ atom to form distorted corner-sharing OLaFe2Bi tetrahedra. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded to one La3+, two Fe3+, and one Bi3+ atom to form distorted corner-sharing OLaFe2Bi tetrahedra. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded to one La3+, two Fe3+, and one Bi3+ atom to form distorted OLaFe2Bi tetrahedra that share corners with three OFe2Bi2 tetrahedra and an edgeedge with one OLaFe2Bi tetrahedra. In the thirteenth O2- site, O2- is bonded to one La3+, two Fe3+, and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OLaFe2Bi tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one La3+, two Fe3+, and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded to two Fe3+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OFe2Bi2 tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two Fe3+, and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one La3+, two Fe3+, and one Bi3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two Fe3+, and one Bi3+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded to two Fe3+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OFe2Bi2 tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two Fe3+, and one Bi3+ atom. In the thirtieth O2- site, O2- is bonded in a distorted see-saw-like geometry to one La3+, two Fe3+, and one Bi3+ atom.},
doi = {10.17188/1685110},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}