Materials Data on Nb2Fe4O9 by Materials Project

doi:10.17188/1677189

Title: Materials Data on Nb2Fe4O9 by Materials Project

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Abstract

Fe4Nb2O9 is Ilmenite-like structured and crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Nb+3.50+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with nine FeO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are three shorter (1.93 Å) and three longer (2.17 Å) Nb–O bond lengths. There are two inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with six equivalent NbO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are three shorter (2.13 Å) and three longer (2.22 Å) Fe–O bond lengths. In the second Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with six FeO6 octahedra, edges with three equivalent NbO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are three shorter (2.09 Å) andmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1210013

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; Nb2Fe4O9; Fe-Nb-O

OSTI Identifier:: 1677189

DOI:: https://doi.org/10.17188/1677189

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                    The Materials Project. Materials Data on Nb2Fe4O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1677189.

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                    The Materials Project. Materials Data on Nb2Fe4O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1677189

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                    The Materials Project. 2020.  
"Materials Data on Nb2Fe4O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1677189.  https://www.osti.gov/servlets/purl/1677189. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1677189,

  title        = {Materials Data on Nb2Fe4O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe4Nb2O9 is Ilmenite-like structured and crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Nb+3.50+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with nine FeO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are three shorter (1.93 Å) and three longer (2.17 Å) Nb–O bond lengths. There are two inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with six equivalent NbO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are three shorter (2.13 Å) and three longer (2.22 Å) Fe–O bond lengths. In the second Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with six FeO6 octahedra, edges with three equivalent NbO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are three shorter (2.09 Å) and three longer (2.31 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Nb+3.50+ and three Fe+2.75+ atoms. In the second O2- site, O2- is bonded to two equivalent Nb+3.50+ and two equivalent Fe+2.75+ atoms to form a mixture of distorted edge and corner-sharing ONb2Fe2 trigonal pyramids.},

  doi          = {10.17188/1677189},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1677189

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