Materials Data on NdFe3(BO3)4 by Materials Project

doi:10.17188/1193671

Title: Materials Data on NdFe3(BO3)4 by Materials Project

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Abstract

NdFe3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Nd3+ is bonded to six equivalent O2- atoms to form distorted NdO6 pentagonal pyramids that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Nd–O bond lengths are 2.43 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NdO6 pentagonal pyramids and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.07 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 is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Fe3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and onemore »« less

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-18936

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; NdFe3(BO3)4; B-Fe-Nd-O

OSTI Identifier:: 1193671

DOI:: https://doi.org/10.17188/1193671

Citation Formats


                    The Materials Project. Materials Data on NdFe3(BO3)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1193671.

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                    The Materials Project. Materials Data on NdFe3(BO3)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1193671

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                    The Materials Project. 2020.  
"Materials Data on NdFe3(BO3)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1193671.  https://www.osti.gov/servlets/purl/1193671. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1193671,

  title        = {Materials Data on NdFe3(BO3)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NdFe3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Nd3+ is bonded to six equivalent O2- atoms to form distorted NdO6 pentagonal pyramids that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Nd–O bond lengths are 2.43 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NdO6 pentagonal pyramids and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.07 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 is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Fe3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom.},

  doi          = {10.17188/1193671},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1193671

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