Materials Data on UP2H2CO9 by Materials Project

doi:10.17188/1672212

Title: Materials Data on UP2H2CO9 by Materials Project

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Abstract

UP2O9CH2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four methane molecules and one UP2O9 framework. In the UP2O9 framework, U4+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.80–2.42 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the fifthmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1199367

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; UP2H2CO9; C-H-O-P-U

OSTI Identifier:: 1672212

DOI:: https://doi.org/10.17188/1672212

Citation Formats


                    The Materials Project. Materials Data on UP2H2CO9 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1672212.

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                    The Materials Project. Materials Data on UP2H2CO9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1672212

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                    The Materials Project. 2019.  
"Materials Data on UP2H2CO9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1672212.  https://www.osti.gov/servlets/purl/1672212. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1672212,

  title        = {Materials Data on UP2H2CO9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {UP2O9CH2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four methane molecules and one UP2O9 framework. In the UP2O9 framework, U4+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.80–2.42 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ atom.},

  doi          = {10.17188/1672212},

  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/10.17188/1672212

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