Materials Data on UTa2O7 by Materials Project

doi:10.17188/1282797

Title: Materials Data on UTa2O7 by Materials Project

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Abstract

UTa2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. U4+ is bonded to eight O2- atoms to form distorted UO8 hexagonal bipyramids that share edges with two equivalent UO8 hexagonal bipyramids and edges with six TaO6 octahedra. There are a spread of U–O bond distances ranging from 2.08–2.66 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with two equivalent UO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–44°. There is two shorter (1.96 Å) and four longer (2.02 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with four equivalent UO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. All Ta–O bond lengths are 1.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one U4+ and two Ta5+ atoms.more »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-675679

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; UTa2O7; O-Ta-U

OSTI Identifier:: 1282797

DOI:: https://doi.org/10.17188/1282797

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                    The Materials Project. Materials Data on UTa2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282797.

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                    The Materials Project. Materials Data on UTa2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282797

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                    The Materials Project. 2020.  
"Materials Data on UTa2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282797.  https://www.osti.gov/servlets/purl/1282797. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1282797,

  title        = {Materials Data on UTa2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {UTa2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. U4+ is bonded to eight O2- atoms to form distorted UO8 hexagonal bipyramids that share edges with two equivalent UO8 hexagonal bipyramids and edges with six TaO6 octahedra. There are a spread of U–O bond distances ranging from 2.08–2.66 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with two equivalent UO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–44°. There is two shorter (1.96 Å) and four longer (2.02 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with four equivalent UO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. All Ta–O bond lengths are 1.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one U4+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent U4+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent U4+ atoms.},

  doi          = {10.17188/1282797},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1282797

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