Materials Data on YSeO3F by Materials Project

doi:10.17188/1269206

Title: Materials Data on YSeO3F by Materials Project

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Abstract

YSeO3F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.66 Å. There are one shorter (2.22 Å) and one longer (2.23 Å) Y–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 1.71–1.78 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Y3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Se4+ atom. F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Y3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-556169

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; YSeO3F; F-O-Se-Y

OSTI Identifier:: 1269206

DOI:: https://doi.org/10.17188/1269206

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                    The Materials Project. Materials Data on YSeO3F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269206.

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                    The Materials Project. Materials Data on YSeO3F by Materials Project.  United States.  doi:https://doi.org/10.17188/1269206

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                    The Materials Project. 2020.  
"Materials Data on YSeO3F by Materials Project".  United States.  doi:https://doi.org/10.17188/1269206.  https://www.osti.gov/servlets/purl/1269206. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1269206,

  title        = {Materials Data on YSeO3F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {YSeO3F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.66 Å. There are one shorter (2.22 Å) and one longer (2.23 Å) Y–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 1.71–1.78 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Y3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Se4+ atom. F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Y3+ atoms.},

  doi          = {10.17188/1269206},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1269206

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