Materials Data on CaU(SeO4)2 by Materials Project

doi:10.17188/1267804

Title: Materials Data on CaU(SeO4)2 by Materials Project

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Abstract

CaU(SeO4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CaU(SeO4)2 sheet oriented in the (1, 0, -1) direction. Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.03–2.48 Å. U6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 2.00–2.40 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.97 Å. In the second Se4+ site, Se4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.85 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent U6+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ atom. In themore »« less

Authors:: The Materials Project

Publication Date:: Sat Feb 22 00:00:00 EST 2014

Other Number(s):: mp-554227

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; CaU(SeO4)2; Ca-O-Se-U

OSTI Identifier:: 1267804

DOI:: https://doi.org/10.17188/1267804

Citation Formats


                    The Materials Project. Materials Data on CaU(SeO4)2 by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1267804.

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                    The Materials Project. Materials Data on CaU(SeO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1267804

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                    The Materials Project. 2014.  
"Materials Data on CaU(SeO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1267804.  https://www.osti.gov/servlets/purl/1267804. Pub date:Sat Feb 22 00:00:00 EST 2014

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@article{osti_1267804,

  title        = {Materials Data on CaU(SeO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaU(SeO4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CaU(SeO4)2 sheet oriented in the (1, 0, -1) direction. Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.03–2.48 Å. U6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 2.00–2.40 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.97 Å. In the second Se4+ site, Se4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.85 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent U6+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in an L-shaped geometry to one U6+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one Se4+ atom.},

  doi          = {10.17188/1267804},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Feb 22 00:00:00 EST 2014},

  month        = {Sat Feb 22 00:00:00 EST 2014}

}

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DOI: https://doi.org/10.17188/1267804

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