Materials Data on UNb6O16 by Materials Project

doi:10.17188/1663970

Title: Materials Data on UNb6O16 by Materials Project

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Abstract

UNb6O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. U4+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent NbO4 tetrahedra. There are a spread of U–O bond distances ranging from 2.18–2.24 Å. There are three inequivalent Nb+4.67+ sites. In the first Nb+4.67+ site, Nb+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nb–O bond distances ranging from 1.86–2.21 Å. In the second Nb+4.67+ site, Nb+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nb–O bond distances ranging from 1.74–2.19 Å. In the third Nb+4.67+ site, Nb+4.67+ is bonded to four O2- atoms to form NbO4 tetrahedra that share a cornercorner with one UO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Nb–O bond distances ranging from 1.75–2.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one U4+ and two equivalent Nb+4.67+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one U4+ and one Nb+4.67+ atom. In the third O2- site, O2-more »« less

Authors:: The Materials Project

Publication Date:: 2018-07-14

Other Number(s):: mp-1100969

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; UNb6O16; Nb-O-U

OSTI Identifier:: 1663970

DOI:: https://doi.org/10.17188/1663970

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                    The Materials Project. Materials Data on UNb6O16 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1663970.

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                    The Materials Project. Materials Data on UNb6O16 by Materials Project.  United States.  doi:https://doi.org/10.17188/1663970

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                    The Materials Project. 2018.  
"Materials Data on UNb6O16 by Materials Project".  United States.  doi:https://doi.org/10.17188/1663970.  https://www.osti.gov/servlets/purl/1663970. Pub date:Sat Jul 14 00:00:00 EDT 2018

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@article{osti_1663970,

  title        = {Materials Data on UNb6O16 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {UNb6O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. U4+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent NbO4 tetrahedra. There are a spread of U–O bond distances ranging from 2.18–2.24 Å. There are three inequivalent Nb+4.67+ sites. In the first Nb+4.67+ site, Nb+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nb–O bond distances ranging from 1.86–2.21 Å. In the second Nb+4.67+ site, Nb+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nb–O bond distances ranging from 1.74–2.19 Å. In the third Nb+4.67+ site, Nb+4.67+ is bonded to four O2- atoms to form NbO4 tetrahedra that share a cornercorner with one UO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Nb–O bond distances ranging from 1.75–2.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one U4+ and two equivalent Nb+4.67+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one U4+ and one Nb+4.67+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Nb+4.67+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Nb+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Nb+4.67+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two Nb+4.67+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Nb+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Nb+4.67+ atom.},

  doi          = {10.17188/1663970},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2018},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1663970

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