Materials Data on Sr2VFeAsO3 by Materials Project

doi:10.17188/1684486

Title: Materials Data on Sr2VFeAsO3 by Materials Project

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Abstract

Sr2VFeAsO3 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Sr–As bond lengths are 3.29 Å. All Sr–O bond lengths are 2.55 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.87 Å. V2+ is bonded to five O2- atoms to form corner-sharing VO5 square pyramids. There are one shorter (2.00 Å) and four longer (2.03 Å) V–O bond lengths. Fe3+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.60 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Fe3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent V2+ atoms. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one V2+ atom to form a mixture of distorted edge and corner-sharingmore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1106248

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; Sr2VFeAsO3; As-Fe-O-Sr-V

OSTI Identifier:: 1684486

DOI:: https://doi.org/10.17188/1684486

Citation Formats


                    The Materials Project. Materials Data on Sr2VFeAsO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1684486.

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                    The Materials Project. Materials Data on Sr2VFeAsO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1684486

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                    The Materials Project. 2020.  
"Materials Data on Sr2VFeAsO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1684486.  https://www.osti.gov/servlets/purl/1684486. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1684486,

  title        = {Materials Data on Sr2VFeAsO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr2VFeAsO3 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Sr–As bond lengths are 3.29 Å. All Sr–O bond lengths are 2.55 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.87 Å. V2+ is bonded to five O2- atoms to form corner-sharing VO5 square pyramids. There are one shorter (2.00 Å) and four longer (2.03 Å) V–O bond lengths. Fe3+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.60 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Fe3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent V2+ atoms. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one V2+ atom to form a mixture of distorted edge and corner-sharing OSr5V octahedra. The corner-sharing octahedral tilt angles are 8°.},

  doi          = {10.17188/1684486},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1684486

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