Materials Data on Er2ThOF10 by Materials Project

doi:10.17188/1663734

Title: Materials Data on Er2ThOF10 by Materials Project

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Abstract

(ThEr2F10)2O2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of four water molecules and one ThEr2F10 framework. In the ThEr2F10 framework, Th is bonded in a 8-coordinate geometry to eight F atoms. There are four shorter (2.28 Å) and four longer (2.47 Å) Th–F bond lengths. Er is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Er–F bond distances ranging from 2.17–2.36 Å. There are three inequivalent F sites. In the first F site, F is bonded in a trigonal non-coplanar geometry to one Th and two equivalent Er atoms. In the second F site, F is bonded in a bent 150 degrees geometry to two equivalent Er atoms. In the third F site, F is bonded in a bent 150 degrees geometry to one Th and one Er atom.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1225774

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; Er2ThOF10; Er-F-O-Th

OSTI Identifier:: 1663734

DOI:: https://doi.org/10.17188/1663734

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                    The Materials Project. Materials Data on Er2ThOF10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1663734.

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                    The Materials Project. Materials Data on Er2ThOF10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1663734

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                    The Materials Project. 2020.  
"Materials Data on Er2ThOF10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1663734.  https://www.osti.gov/servlets/purl/1663734. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1663734,

  title        = {Materials Data on Er2ThOF10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(ThEr2F10)2O2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of four water molecules and one ThEr2F10 framework. In the ThEr2F10 framework, Th is bonded in a 8-coordinate geometry to eight F atoms. There are four shorter (2.28 Å) and four longer (2.47 Å) Th–F bond lengths. Er is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Er–F bond distances ranging from 2.17–2.36 Å. There are three inequivalent F sites. In the first F site, F is bonded in a trigonal non-coplanar geometry to one Th and two equivalent Er atoms. In the second F site, F is bonded in a bent 150 degrees geometry to two equivalent Er atoms. In the third F site, F is bonded in a bent 150 degrees geometry to one Th and one Er atom.},

  doi          = {10.17188/1663734},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1663734

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