Materials Data on CsU2H(C2O7)2 by Materials Project

doi:10.17188/1665014

Title: Materials Data on CsU2H(C2O7)2 by Materials Project

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Abstract

CsU2H(C2O7)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.50 Å. U5+ is bonded to seven O2- atoms to form distorted corner-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.80–2.47 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one U5+, and one C4+ atom. In the third O2- site, O2- ismore »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1213514

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; CsU2H(C2O7)2; C-Cs-H-O-U

OSTI Identifier:: 1665014

DOI:: https://doi.org/10.17188/1665014

Citation Formats


                    The Materials Project. Materials Data on CsU2H(C2O7)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1665014.

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                    The Materials Project. Materials Data on CsU2H(C2O7)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1665014

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                    The Materials Project. 2019.  
"Materials Data on CsU2H(C2O7)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1665014.  https://www.osti.gov/servlets/purl/1665014. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1665014,

  title        = {Materials Data on CsU2H(C2O7)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsU2H(C2O7)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.50 Å. U5+ is bonded to seven O2- atoms to form distorted corner-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.80–2.47 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one U5+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U5+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one U5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent U5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U5+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one U5+, and one C4+ atom.},

  doi          = {10.17188/1665014},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1665014

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