Materials Data on ScSeO3F by Materials Project

doi:10.17188/1688104

Title: Materials Data on ScSeO3F by Materials Project

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Abstract

ScSeO3F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sc3+ is bonded to five O2- and two equivalent F1- atoms to form a mixture of distorted corner and edge-sharing ScO5F2 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.15–2.29 Å. There are one shorter (2.06 Å) and one longer (2.07 Å) Sc–F bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sc3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sc3+ and one Se4+ atom. F1- is bonded in a linear geometry to two equivalent Sc3+ atoms.

Authors:: The Materials Project

Publication Date:: 2018-07-18

Other Number(s):: mp-1102514

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; ScSeO3F; F-O-Sc-Se

OSTI Identifier:: 1688104

DOI:: https://doi.org/10.17188/1688104

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                    The Materials Project. Materials Data on ScSeO3F by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1688104.

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                    The Materials Project. Materials Data on ScSeO3F by Materials Project.  United States.  doi:https://doi.org/10.17188/1688104

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                    The Materials Project. 2018.  
"Materials Data on ScSeO3F by Materials Project".  United States.  doi:https://doi.org/10.17188/1688104.  https://www.osti.gov/servlets/purl/1688104. Pub date:Wed Jul 18 00:00:00 EDT 2018

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@article{osti_1688104,

  title        = {Materials Data on ScSeO3F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ScSeO3F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sc3+ is bonded to five O2- and two equivalent F1- atoms to form a mixture of distorted corner and edge-sharing ScO5F2 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.15–2.29 Å. There are one shorter (2.06 Å) and one longer (2.07 Å) Sc–F bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sc3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sc3+ and one Se4+ atom. F1- is bonded in a linear geometry to two equivalent Sc3+ atoms.},

  doi          = {10.17188/1688104},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2018},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1688104

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