Materials Data on Tm5B2(O2F3)3 by Materials Project

doi:10.17188/1726849

Title: Materials Data on Tm5B2(O2F3)3 by Materials Project

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Abstract

Tm5B2(O2F3)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are a spread of Tm–O bond distances ranging from 2.32–2.55 Å. There are a spread of Tm–F bond distances ranging from 2.17–2.39 Å. In the second Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are a spread of Tm–O bond distances ranging from 2.28–2.39 Å. There are a spread of Tm–F bond distances ranging from 2.20–2.49 Å. In the third Tm3+ site, Tm3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are two shorter (2.30 Å) and two longer (2.35 Å) Tm–O bond lengths. There are a spread of Tm–F bond distances ranging from 2.24–2.63 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Tm3+ and one B3+more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1199949

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; Tm5B2(O2F3)3; B-F-O-Tm

OSTI Identifier:: 1726849

DOI:: https://doi.org/10.17188/1726849

Citation Formats


                    The Materials Project. Materials Data on Tm5B2(O2F3)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1726849.

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                    The Materials Project. Materials Data on Tm5B2(O2F3)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1726849

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                    The Materials Project. 2020.  
"Materials Data on Tm5B2(O2F3)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1726849.  https://www.osti.gov/servlets/purl/1726849. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1726849,

  title        = {Materials Data on Tm5B2(O2F3)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tm5B2(O2F3)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are a spread of Tm–O bond distances ranging from 2.32–2.55 Å. There are a spread of Tm–F bond distances ranging from 2.17–2.39 Å. In the second Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are a spread of Tm–O bond distances ranging from 2.28–2.39 Å. There are a spread of Tm–F bond distances ranging from 2.20–2.49 Å. In the third Tm3+ site, Tm3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are two shorter (2.30 Å) and two longer (2.35 Å) Tm–O bond lengths. There are a spread of Tm–F bond distances ranging from 2.24–2.63 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Tm3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Tm3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Tm3+ and one B3+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to three Tm3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Tm3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Tm3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Tm3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Tm3+ atoms.},

  doi          = {10.17188/1726849},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1726849

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