Materials Data on Dy5B2(O2F3)3 by Materials Project

doi:10.17188/1724755

Title: Materials Data on Dy5B2(O2F3)3 by Materials Project

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Abstract

Dy5B2(O2F3)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are a spread of Dy–O bond distances ranging from 2.34–2.58 Å. There are a spread of Dy–F bond distances ranging from 2.22–2.42 Å. In the second Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to three O2- and five F1- atoms. There are two shorter (2.34 Å) and one longer (2.44 Å) Dy–O bond lengths. There are a spread of Dy–F bond distances ranging from 2.24–2.52 Å. In the third Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are two shorter (2.35 Å) and two longer (2.38 Å) Dy–O bond lengths. There are a spread of Dy–F bond distances ranging from 2.30–2.62 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+more »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1203431

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; Dy5B2(O2F3)3; B-Dy-F-O

OSTI Identifier:: 1724755

DOI:: https://doi.org/10.17188/1724755

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                    The Materials Project. Materials Data on Dy5B2(O2F3)3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1724755.

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                    The Materials Project. Materials Data on Dy5B2(O2F3)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1724755

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                    The Materials Project. 2019.  
"Materials Data on Dy5B2(O2F3)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1724755.  https://www.osti.gov/servlets/purl/1724755. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1724755,

  title        = {Materials Data on Dy5B2(O2F3)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Dy5B2(O2F3)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are a spread of Dy–O bond distances ranging from 2.34–2.58 Å. There are a spread of Dy–F bond distances ranging from 2.22–2.42 Å. In the second Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to three O2- and five F1- atoms. There are two shorter (2.34 Å) and one longer (2.44 Å) Dy–O bond lengths. There are a spread of Dy–F bond distances ranging from 2.24–2.52 Å. In the third Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are two shorter (2.35 Å) and two longer (2.38 Å) Dy–O bond lengths. There are a spread of Dy–F bond distances ranging from 2.30–2.62 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Dy3+ atoms.},

  doi          = {10.17188/1724755},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1724755

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