Materials Data on UNb2O7 by Materials Project

doi:10.17188/1203768

Title: Materials Data on UNb2O7 by Materials Project

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Abstract

UNb2O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U4+ is bonded to seven O2- atoms to form distorted edge-sharing UO7 hexagonal pyramids. There are one shorter (2.24 Å) and six longer (2.30 Å) U–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.84–2.45 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.98–2.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent U4+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one U4+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one U4+more » and two equivalent Nb5+ atoms.« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-29393

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; UNb2O7; Nb-O-U

OSTI Identifier:: 1203768

DOI:: https://doi.org/10.17188/1203768

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                    The Materials Project. Materials Data on UNb2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203768.

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                    The Materials Project. Materials Data on UNb2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203768

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                    The Materials Project. 2020.  
"Materials Data on UNb2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203768.  https://www.osti.gov/servlets/purl/1203768. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1203768,

  title        = {Materials Data on UNb2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {UNb2O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U4+ is bonded to seven O2- atoms to form distorted edge-sharing UO7 hexagonal pyramids. There are one shorter (2.24 Å) and six longer (2.30 Å) U–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.84–2.45 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.98–2.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent U4+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one U4+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one U4+ and two equivalent Nb5+ atoms.},

  doi          = {10.17188/1203768},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1203768

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