Materials Data on U2NiAs2(HO)24 by Materials Project

doi:10.17188/1718412

Title: Materials Data on U2NiAs2(HO)24 by Materials Project

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Abstract

(UAsO6)2Ni(H2O)6(H2O)6 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one nsvfpfuroxfzjs-uhfffaoysa-n molecule; six water molecules; and one UAsO6 sheet oriented in the (0, 0, 1) direction. In the UAsO6 sheet, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.31 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There is one shorter (1.71 Å) and three longer (1.72 Å) As–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one As5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ atom. In the fifth O2- site, O2- is bonded inmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1199639

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; U2NiAs2(HO)24; As-H-Ni-O-U

OSTI Identifier:: 1718412

DOI:: https://doi.org/10.17188/1718412

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                    The Materials Project. Materials Data on U2NiAs2(HO)24 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1718412.

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                    The Materials Project. Materials Data on U2NiAs2(HO)24 by Materials Project.  United States.  doi:https://doi.org/10.17188/1718412

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                    The Materials Project. 2019.  
"Materials Data on U2NiAs2(HO)24 by Materials Project".  United States.  doi:https://doi.org/10.17188/1718412.  https://www.osti.gov/servlets/purl/1718412. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1718412,

  title        = {Materials Data on U2NiAs2(HO)24 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(UAsO6)2Ni(H2O)6(H2O)6 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one nsvfpfuroxfzjs-uhfffaoysa-n molecule; six water molecules; and one UAsO6 sheet oriented in the (0, 0, 1) direction. In the UAsO6 sheet, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.31 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There is one shorter (1.71 Å) and three longer (1.72 Å) As–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one As5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one As5+ atom.},

  doi          = {10.17188/1718412},

  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/10.17188/1718412

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