Materials Data on BaTbFe4O7 by Materials Project

doi:10.17188/1753727

Title: Materials Data on BaTbFe4O7 by Materials Project

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Abstract

BaTbFe4O7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.76 Å) and six longer (3.20 Å) Ba–O bond lengths. Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with three equivalent FeO4 tetrahedra and corners with nine equivalent FeO4 trigonal pyramids. There are three shorter (2.23 Å) and three longer (2.33 Å) Tb–O bond lengths. There are two inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to four O2- atoms to form FeO4 trigonal pyramids that share corners with three equivalent TbO6 octahedra, corners with two equivalent FeO4 tetrahedra, and corners with four equivalent FeO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Fe–O bond distances ranging from 1.96–2.21 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent TbO6 octahedra and corners with six equivalent FeO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 58°. There is three shorter (1.91 Å) and one longer (1.92 Å) Fe–O bond length. There are three inequivalentmore »« less

Authors:: The Materials Project

Publication Date:: 2020-06-05

Other Number(s):: mp-1214367

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; BaTbFe4O7; Ba-Fe-O-Tb

OSTI Identifier:: 1753727

DOI:: https://doi.org/10.17188/1753727

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                    The Materials Project. Materials Data on BaTbFe4O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1753727.

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                    The Materials Project. Materials Data on BaTbFe4O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1753727

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                    The Materials Project. 2020.  
"Materials Data on BaTbFe4O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1753727.  https://www.osti.gov/servlets/purl/1753727. Pub date:Fri Jun 05 00:00:00 EDT 2020

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@article{osti_1753727,

  title        = {Materials Data on BaTbFe4O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaTbFe4O7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.76 Å) and six longer (3.20 Å) Ba–O bond lengths. Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with three equivalent FeO4 tetrahedra and corners with nine equivalent FeO4 trigonal pyramids. There are three shorter (2.23 Å) and three longer (2.33 Å) Tb–O bond lengths. There are two inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to four O2- atoms to form FeO4 trigonal pyramids that share corners with three equivalent TbO6 octahedra, corners with two equivalent FeO4 tetrahedra, and corners with four equivalent FeO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Fe–O bond distances ranging from 1.96–2.21 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent TbO6 octahedra and corners with six equivalent FeO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 58°. There is three shorter (1.91 Å) and one longer (1.92 Å) Fe–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four Fe+2.25+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Tb3+, and two Fe+2.25+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+, one Tb3+, and two equivalent Fe+2.25+ atoms.},

  doi          = {10.17188/1753727},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1753727

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