Materials Data on Sr2TaVO6 by Materials Project

doi:10.17188/1732592

Title: Materials Data on Sr2TaVO6 by Materials Project

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Abstract

Sr2TaVO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent TaO6 octahedra, and faces with four equivalent VO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–3.02 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. All Ta–O bond lengths are 2.00 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are two shorter (2.00 Å) and four longer (2.05 Å) V–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Ta5+, and one V3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Ta5+, and onemore » V3+ atom.« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1205944

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; Sr2TaVO6; O-Sr-Ta-V

OSTI Identifier:: 1732592

DOI:: https://doi.org/10.17188/1732592

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                    The Materials Project. Materials Data on Sr2TaVO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1732592.

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                    The Materials Project. Materials Data on Sr2TaVO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1732592

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                    The Materials Project. 2020.  
"Materials Data on Sr2TaVO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1732592.  https://www.osti.gov/servlets/purl/1732592. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1732592,

  title        = {Materials Data on Sr2TaVO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr2TaVO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent TaO6 octahedra, and faces with four equivalent VO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–3.02 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. All Ta–O bond lengths are 2.00 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are two shorter (2.00 Å) and four longer (2.05 Å) V–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Ta5+, and one V3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Ta5+, and one V3+ atom.},

  doi          = {10.17188/1732592},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1732592

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