Materials Data on SrNbFeO6 by Materials Project

doi:10.17188/1207717

Title: Materials Data on SrNbFeO6 by Materials Project

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Abstract

SrNbFeO6 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.89 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. All Nb–O bond lengths are 2.00 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. All Fe–O bond lengths are 1.98 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two equivalent Sr, one Nb, and one Fe atom. In the second O site, O is bonded in a distorted linear geometry to two equivalent Sr, one Nb, and one Fe atom.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-39995

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; SrNbFeO6; Fe-Nb-O-Sr

OSTI Identifier:: 1207717

DOI:: https://doi.org/10.17188/1207717

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                    The Materials Project. Materials Data on SrNbFeO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207717.

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                    The Materials Project. Materials Data on SrNbFeO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207717

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                    The Materials Project. 2020.  
"Materials Data on SrNbFeO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207717.  https://www.osti.gov/servlets/purl/1207717. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1207717,

  title        = {Materials Data on SrNbFeO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SrNbFeO6 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.89 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. All Nb–O bond lengths are 2.00 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. All Fe–O bond lengths are 1.98 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two equivalent Sr, one Nb, and one Fe atom. In the second O site, O is bonded in a distorted linear geometry to two equivalent Sr, one Nb, and one Fe atom.},

  doi          = {10.17188/1207717},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1207717

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