Materials Data on FeCu2BO5 by Materials Project

doi:10.17188/1729354

Title: Materials Data on FeCu2BO5 by Materials Project

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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 »« less

Authors:: The Materials Project

Publication Date:: 2020-06-05

Other Number(s):: mp-1225359

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; FeCu2BO5; B-Cu-Fe-O

OSTI Identifier:: 1729354

DOI:: https://doi.org/10.17188/1729354

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                    The Materials Project. Materials Data on FeCu2BO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1729354.

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                    The Materials Project. Materials Data on FeCu2BO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1729354

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                    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

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@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}

}

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DOI: https://doi.org/10.17188/1729354

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