Materials Data on Na4UC3O11 by Materials Project

doi:10.17188/1715134

Title: Materials Data on Na4UC3O11 by Materials Project

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Abstract

Na4UC3O11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted face-sharing NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.39–2.68 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.78 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.98 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.91 Å. U6+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.86–2.43 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. In the second C4+ site, C4+ ismore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1202805

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; Na4UC3O11; C-Na-O-U

OSTI Identifier:: 1715134

DOI:: https://doi.org/10.17188/1715134

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                    The Materials Project. Materials Data on Na4UC3O11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1715134.

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                    The Materials Project. Materials Data on Na4UC3O11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1715134

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                    The Materials Project. 2020.  
"Materials Data on Na4UC3O11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1715134.  https://www.osti.gov/servlets/purl/1715134. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1715134,

  title        = {Materials Data on Na4UC3O11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na4UC3O11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted face-sharing NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.39–2.68 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.78 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.98 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.91 Å. U6+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.86–2.43 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one U6+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one U6+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one U6+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one U6+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one U6+ atom.},

  doi          = {10.17188/1715134},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1715134

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