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Title: Materials Data on Fe3BO5 by Materials Project

Abstract

Fe3BO5 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ 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 61–66°. There are a spread of Fe–O bond distances ranging from 2.00–2.27 Å. In the second Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are two shorter (2.12 Å) and four longer (2.17 Å) Fe–O bond lengths. In the third Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are four shorter (2.07 Å) and two longer (2.08 Å) Fe–O bond lengths. In the fourth Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are two shorter (2.08 Å) and four longer (2.25 Å) Fe–O bond lengths. In the fifth Fe+2.33+ site, Fe+2.33+ is bonded to six O2-more » atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are four shorter (2.05 Å) and two longer (2.11 Å) Fe–O bond lengths. 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. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.33+ and one B3+ atom. In the second O2- site, O2- is bonded to four Fe+2.33+ atoms to form OFe4 tetrahedra that share a cornercorner with one OFe5 square pyramid, corners with five equivalent OFe4 tetrahedra, and an edgeedge with one OFe4 tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.33+ and one B3+ atom. In the fourth O2- site, O2- is bonded to five Fe+2.33+ atoms to form OFe5 square pyramids that share corners with four equivalent OFe5 square pyramids, a cornercorner with one OFe4 tetrahedra, and edges with four equivalent OFe5 square pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.33+ and one B3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-504752
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; Fe3BO5; B-Fe-O
OSTI Identifier:
1262039
DOI:
10.17188/1262039

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Fe3BO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262039.
Persson, Kristin, & Project, Materials. Materials Data on Fe3BO5 by Materials Project. United States. doi:10.17188/1262039.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Fe3BO5 by Materials Project". United States. doi:10.17188/1262039. https://www.osti.gov/servlets/purl/1262039. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1262039,
title = {Materials Data on Fe3BO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Fe3BO5 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ 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 61–66°. There are a spread of Fe–O bond distances ranging from 2.00–2.27 Å. In the second Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are two shorter (2.12 Å) and four longer (2.17 Å) Fe–O bond lengths. In the third Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are four shorter (2.07 Å) and two longer (2.08 Å) Fe–O bond lengths. In the fourth Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are two shorter (2.08 Å) and four longer (2.25 Å) Fe–O bond lengths. In the fifth Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are four shorter (2.05 Å) and two longer (2.11 Å) Fe–O bond lengths. 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. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.33+ and one B3+ atom. In the second O2- site, O2- is bonded to four Fe+2.33+ atoms to form OFe4 tetrahedra that share a cornercorner with one OFe5 square pyramid, corners with five equivalent OFe4 tetrahedra, and an edgeedge with one OFe4 tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.33+ and one B3+ atom. In the fourth O2- site, O2- is bonded to five Fe+2.33+ atoms to form OFe5 square pyramids that share corners with four equivalent OFe5 square pyramids, a cornercorner with one OFe4 tetrahedra, and edges with four equivalent OFe5 square pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.33+ and one B3+ atom.},
doi = {10.17188/1262039},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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