Materials Data on U2O5F8 by Materials Project

doi:10.17188/1680333

Title: Materials Data on U2O5F8 by Materials Project

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Abstract

(UOF4)4(O2)3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four trioxidane molecules and two UOF4 ribbons oriented in the (0, 0, 1) direction. In each UOF4 ribbon, there are two inequivalent U sites. In the first U site, U is bonded in a 5-coordinate geometry to two equivalent O and three F atoms. Both U–O bond lengths are 1.79 Å. There are a spread of U–F bond distances ranging from 2.08–2.35 Å. In the second U site, U is bonded in a distorted pentagonal bipyramidal geometry to seven F atoms. There are a spread of U–F bond distances ranging from 2.01–2.31 Å. O is bonded in a single-bond geometry to one U atom. There are six inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two U atoms. In the second F site, F is bonded in a bent 150 degrees geometry to two U atoms. In the third F site, F is bonded in a single-bond geometry to one U atom. In the fourth F site, F is bonded in a single-bond geometry to one U atom. In the fifth F site, F ismore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1179411

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; U2O5F8; F-O-U

OSTI Identifier:: 1680333

DOI:: https://doi.org/10.17188/1680333

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                    The Materials Project. Materials Data on U2O5F8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1680333.

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                    The Materials Project. Materials Data on U2O5F8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680333

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                    The Materials Project. 2020.  
"Materials Data on U2O5F8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680333.  https://www.osti.gov/servlets/purl/1680333. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1680333,

  title        = {Materials Data on U2O5F8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(UOF4)4(O2)3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four trioxidane molecules and two UOF4 ribbons oriented in the (0, 0, 1) direction. In each UOF4 ribbon, there are two inequivalent U sites. In the first U site, U is bonded in a 5-coordinate geometry to two equivalent O and three F atoms. Both U–O bond lengths are 1.79 Å. There are a spread of U–F bond distances ranging from 2.08–2.35 Å. In the second U site, U is bonded in a distorted pentagonal bipyramidal geometry to seven F atoms. There are a spread of U–F bond distances ranging from 2.01–2.31 Å. O is bonded in a single-bond geometry to one U atom. There are six inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two U atoms. In the second F site, F is bonded in a bent 150 degrees geometry to two U atoms. In the third F site, F is bonded in a single-bond geometry to one U atom. In the fourth F site, F is bonded in a single-bond geometry to one U atom. In the fifth F site, F is bonded in a single-bond geometry to one U atom. In the sixth F site, F is bonded in a single-bond geometry to one U atom.},

  doi          = {10.17188/1680333},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1680333

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