Materials Data on Ca3UO6 by Materials Project

doi:10.17188/1190581

Title: Materials Data on Ca3UO6 by Materials Project

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Abstract

Ca3UO6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with two UO6 octahedra, corners with four equivalent CaO6 pentagonal pyramids, edges with two UO6 octahedra, and edges with four equivalent CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Ca–O bond distances ranging from 2.32–2.52 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent CaO6 pentagonal pyramids and edges with six equivalent CaO6 pentagonal pyramids. All U–O bond lengths are 2.10 Å. In the second U6+ site, U6+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent CaO6 pentagonal pyramids and edges with six equivalent CaO6 pentagonal pyramids. All U–O bond lengths are 2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ca2+ and one U6+ atom to form a mixture of distorted corner and edge-sharing OCa3U trigonal pyramids. In themore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-14252

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; Ca3UO6; Ca-O-U

OSTI Identifier:: 1190581

DOI:: https://doi.org/10.17188/1190581

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                    The Materials Project. Materials Data on Ca3UO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1190581.

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                    The Materials Project. Materials Data on Ca3UO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1190581

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                    The Materials Project. 2020.  
"Materials Data on Ca3UO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1190581.  https://www.osti.gov/servlets/purl/1190581. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1190581,

  title        = {Materials Data on Ca3UO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca3UO6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with two UO6 octahedra, corners with four equivalent CaO6 pentagonal pyramids, edges with two UO6 octahedra, and edges with four equivalent CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Ca–O bond distances ranging from 2.32–2.52 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent CaO6 pentagonal pyramids and edges with six equivalent CaO6 pentagonal pyramids. All U–O bond lengths are 2.10 Å. In the second U6+ site, U6+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent CaO6 pentagonal pyramids and edges with six equivalent CaO6 pentagonal pyramids. All U–O bond lengths are 2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ca2+ and one U6+ atom to form a mixture of distorted corner and edge-sharing OCa3U trigonal pyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to three equivalent Ca2+ and one U6+ atom.},

  doi          = {10.17188/1190581},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1190581

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