Materials Data on CaUF6 by Materials Project

doi:10.17188/1678618

Title: Materials Data on CaUF6 by Materials Project

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Abstract

CaUF6 is Sodium arsenide-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca2+ is bonded to eleven F1- atoms to form distorted face-sharing CaF11 trigonal bipyramids. There are a spread of Ca–F bond distances ranging from 2.35–2.76 Å. U4+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of U–F bond distances ranging from 2.14–2.65 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent U4+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Ca2+ and three equivalent U4+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one U4+ atom.

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1227064

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; CaUF6; Ca-F-U

OSTI Identifier:: 1678618

DOI:: https://doi.org/10.17188/1678618

Citation Formats


                    The Materials Project. Materials Data on CaUF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1678618.

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                    The Materials Project. Materials Data on CaUF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1678618

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                    The Materials Project. 2020.  
"Materials Data on CaUF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1678618.  https://www.osti.gov/servlets/purl/1678618. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1678618,

  title        = {Materials Data on CaUF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaUF6 is Sodium arsenide-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca2+ is bonded to eleven F1- atoms to form distorted face-sharing CaF11 trigonal bipyramids. There are a spread of Ca–F bond distances ranging from 2.35–2.76 Å. U4+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of U–F bond distances ranging from 2.14–2.65 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent U4+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Ca2+ and three equivalent U4+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one U4+ atom.},

  doi          = {10.17188/1678618},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1678618

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