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Title: Materials Data on FeBO3 by Materials Project

Abstract

FeBO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Fe–O bond distances ranging from 1.90–2.20 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Fe–O bond distances ranging from 1.90–2.25 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.44 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Fe3+ and one B3+ atom. In the second O2- site, O2- ismore » bonded in a trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Fe3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one B3+ atom.« less

Publication Date:
Other Number(s):
mp-1199904
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; FeBO3; B-Fe-O
OSTI Identifier:
1655900
DOI:
https://doi.org/10.17188/1655900

Citation Formats

The Materials Project. Materials Data on FeBO3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1655900.
The Materials Project. Materials Data on FeBO3 by Materials Project. United States. doi:https://doi.org/10.17188/1655900
The Materials Project. 2019. "Materials Data on FeBO3 by Materials Project". United States. doi:https://doi.org/10.17188/1655900. https://www.osti.gov/servlets/purl/1655900. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1655900,
title = {Materials Data on FeBO3 by Materials Project},
author = {The Materials Project},
abstractNote = {FeBO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Fe–O bond distances ranging from 1.90–2.20 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Fe–O bond distances ranging from 1.90–2.25 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.44 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Fe3+ and one B3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Fe3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one B3+ atom.},
doi = {10.17188/1655900},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}