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Title: Materials Data on Fe2BO4 by Materials Project

Abstract

Fe2BO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are eight inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Fe–O bond distances ranging from 1.94–2.18 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 59–66°. There are a spread of Fe–O bond distances ranging from 2.07–2.29 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Fe–O bond distances ranging from 1.96–2.22 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Fe–O bond distances ranging from 1.98–2.15 Å. In the fifth Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to formmore » a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Fe–O bond distances ranging from 2.04–2.31 Å. In the sixth Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Fe–O bond distances ranging from 1.98–2.18 Å. In the seventh Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Fe–O bond distances ranging from 2.08–2.27 Å. In the eighth Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 59–65°. There are a spread of Fe–O bond distances ranging from 2.03–2.33 Å. There are four 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 1.37–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Fe+2.50+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one B3+ atom. In the third O2- site, O2- is bonded to four Fe+2.50+ atoms to form distorted edge-sharing OFe4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Fe+2.50+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Fe+2.50+ and one B3+ atom. In the sixth O2- site, O2- is bonded to four Fe+2.50+ atoms to form a mixture of distorted edge and corner-sharing OFe4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.50+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.50+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.50+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Fe+2.50+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Fe+2.50+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded to four Fe+2.50+ atoms to form a mixture of distorted edge and corner-sharing OFe4 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Fe+2.50+ and one B3+ atom.« less

Publication Date:
Other Number(s):
mp-566717
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; Fe2BO4; B-Fe-O
OSTI Identifier:
1273525
DOI:
10.17188/1273525

Citation Formats

The Materials Project. Materials Data on Fe2BO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1273525.
The Materials Project. Materials Data on Fe2BO4 by Materials Project. United States. doi:10.17188/1273525.
The Materials Project. 2020. "Materials Data on Fe2BO4 by Materials Project". United States. doi:10.17188/1273525. https://www.osti.gov/servlets/purl/1273525. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1273525,
title = {Materials Data on Fe2BO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe2BO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are eight inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Fe–O bond distances ranging from 1.94–2.18 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 59–66°. There are a spread of Fe–O bond distances ranging from 2.07–2.29 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Fe–O bond distances ranging from 1.96–2.22 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Fe–O bond distances ranging from 1.98–2.15 Å. In the fifth Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Fe–O bond distances ranging from 2.04–2.31 Å. In the sixth Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Fe–O bond distances ranging from 1.98–2.18 Å. In the seventh Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Fe–O bond distances ranging from 2.08–2.27 Å. In the eighth Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 59–65°. There are a spread of Fe–O bond distances ranging from 2.03–2.33 Å. There are four 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 1.37–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Fe+2.50+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one B3+ atom. In the third O2- site, O2- is bonded to four Fe+2.50+ atoms to form distorted edge-sharing OFe4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Fe+2.50+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Fe+2.50+ and one B3+ atom. In the sixth O2- site, O2- is bonded to four Fe+2.50+ atoms to form a mixture of distorted edge and corner-sharing OFe4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.50+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.50+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.50+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Fe+2.50+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Fe+2.50+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded to four Fe+2.50+ atoms to form a mixture of distorted edge and corner-sharing OFe4 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Fe+2.50+ and one B3+ atom.},
doi = {10.17188/1273525},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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