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Title: Materials Data on FeCu2BO5 by Materials Project

Abstract

Cu2FeBO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four CuO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 17–68°. There are a spread of Fe–O bond distances ranging from 2.02–2.11 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Cu–O bond distances ranging from 2.00–2.51 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 55–68°. There are a spread of Cu–O bond distances ranging from 1.94–2.59 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atomsmore » to form distorted CuO6 octahedra that share corners with four equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 17–24°. There are a spread of Cu–O bond distances ranging from 1.95–2.61 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+, two equivalent Cu2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Fe3+ and three Cu2+ atoms. In the third O2- site, O2- is bonded to two equivalent Fe3+ and two Cu2+ atoms to form distorted corner-sharing OFe2Cu2 tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Cu2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, two equivalent Cu2+, and one B3+ atom.« less

Publication Date:
Other Number(s):
mp-1225359
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; FeCu2BO5; B-Cu-Fe-O
OSTI Identifier:
1729354
DOI:
https://doi.org/10.17188/1729354

Citation Formats

The Materials Project. Materials Data on FeCu2BO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729354.
The Materials Project. Materials Data on FeCu2BO5 by Materials Project. United States. doi:https://doi.org/10.17188/1729354
The Materials Project. 2020. "Materials Data on FeCu2BO5 by Materials Project". United States. doi:https://doi.org/10.17188/1729354. https://www.osti.gov/servlets/purl/1729354. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1729354,
title = {Materials Data on FeCu2BO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu2FeBO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four CuO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 17–68°. There are a spread of Fe–O bond distances ranging from 2.02–2.11 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Cu–O bond distances ranging from 2.00–2.51 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 55–68°. There are a spread of Cu–O bond distances ranging from 1.94–2.59 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 17–24°. There are a spread of Cu–O bond distances ranging from 1.95–2.61 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+, two equivalent Cu2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Fe3+ and three Cu2+ atoms. In the third O2- site, O2- is bonded to two equivalent Fe3+ and two Cu2+ atoms to form distorted corner-sharing OFe2Cu2 tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Cu2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, two equivalent Cu2+, and one B3+ atom.},
doi = {10.17188/1729354},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}