Materials Data on ScVO3 by Materials Project

doi:10.17188/1299160

Title: Materials Data on ScVO3 by Materials Project

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Abstract

ScVO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.04–2.44 Å. V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are four shorter (2.00 Å) and two longer (2.13 Å) V–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sc3+ and two equivalent V3+ atoms to form distorted corner-sharing OSc2V2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sc3+ and two equivalent V3+ atoms.

Authors:: The Materials Project

Publication Date:: Fri Jul 21 00:00:00 EDT 2017

Other Number(s):: mp-769785

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; ScVO3; O-Sc-V

OSTI Identifier:: 1299160

DOI:: https://doi.org/10.17188/1299160

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                    The Materials Project. Materials Data on ScVO3 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1299160.

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                    The Materials Project. Materials Data on ScVO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1299160

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                    The Materials Project. 2017.  
"Materials Data on ScVO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1299160.  https://www.osti.gov/servlets/purl/1299160. Pub date:Fri Jul 21 00:00:00 EDT 2017

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@article{osti_1299160,

  title        = {Materials Data on ScVO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ScVO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.04–2.44 Å. V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are four shorter (2.00 Å) and two longer (2.13 Å) V–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sc3+ and two equivalent V3+ atoms to form distorted corner-sharing OSc2V2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sc3+ and two equivalent V3+ atoms.},

  doi          = {10.17188/1299160},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 21 00:00:00 EDT 2017},

  month        = {Fri Jul 21 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1299160

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