Materials Data on Cs3PuH8O9 by Materials Project

doi:10.17188/1677266

Title: Materials Data on Cs3PuH8O9 by Materials Project

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Abstract

Cs3Pu(H3O4)2H2O crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four water molecules and one Cs3Pu(H3O4)2 framework. In the Cs3Pu(H3O4)2 framework, there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (3.10 Å) and one longer (3.15 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to four H1+ and eight O2- atoms. There are two shorter (3.25 Å) and two longer (3.27 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.08–3.46 Å. Pu7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Pu–O bond distances ranging from 1.89–2.42 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to onemore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1201983

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; Cs3PuH8O9; Cs-H-O-Pu

OSTI Identifier:: 1677266

DOI:: https://doi.org/10.17188/1677266

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                    The Materials Project. Materials Data on Cs3PuH8O9 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1677266.

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                    The Materials Project. Materials Data on Cs3PuH8O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1677266

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                    The Materials Project. 2019.  
"Materials Data on Cs3PuH8O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1677266.  https://www.osti.gov/servlets/purl/1677266. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1677266,

  title        = {Materials Data on Cs3PuH8O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs3Pu(H3O4)2H2O crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four water molecules and one Cs3Pu(H3O4)2 framework. In the Cs3Pu(H3O4)2 framework, there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (3.10 Å) and one longer (3.15 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to four H1+ and eight O2- atoms. There are two shorter (3.25 Å) and two longer (3.27 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.08–3.46 Å. Pu7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Pu–O bond distances ranging from 1.89–2.42 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 1.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Pu7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Pu7+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pu7+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Cs1+ and two H1+ atoms.},

  doi          = {10.17188/1677266},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1677266

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