Materials Data on BaUI6 by Materials Project

doi:10.17188/1276578

Title: Materials Data on BaUI6 by Materials Project

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Abstract

BaUI6 is Aluminum trichloride-derived structured and crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two BaUI6 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share edges with three equivalent UI6 octahedra. There are a spread of Ba–I bond distances ranging from 3.47–3.49 Å. U4+ is bonded to six I1- atoms to form UI6 octahedra that share edges with three equivalent BaI6 octahedra. There are one shorter (3.02 Å) and five longer (3.03 Å) U–I bond lengths. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to one Ba2+ and one U4+ atom. In the second I1- site, I1- is bonded in an L-shaped geometry to one Ba2+ and one U4+ atom. In the third I1- site, I1- is bonded in an L-shaped geometry to one Ba2+ and one U4+ atom. In the fourth I1- site, I1- is bonded in an L-shaped geometry to one Ba2+ and one U4+ atom. In the fifth I1- site, I1- is bonded in an L-shaped geometry to one Ba2+ and one U4+ atom. In the sixth I1- site,more »« less

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-574430

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; BaUI6; Ba-I-U

OSTI Identifier:: 1276578

DOI:: https://doi.org/10.17188/1276578

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                    The Materials Project. Materials Data on BaUI6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276578.

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                    The Materials Project. Materials Data on BaUI6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276578

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                    The Materials Project. 2020.  
"Materials Data on BaUI6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276578.  https://www.osti.gov/servlets/purl/1276578. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1276578,

  title        = {Materials Data on BaUI6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaUI6 is Aluminum trichloride-derived structured and crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two BaUI6 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share edges with three equivalent UI6 octahedra. There are a spread of Ba–I bond distances ranging from 3.47–3.49 Å. U4+ is bonded to six I1- atoms to form UI6 octahedra that share edges with three equivalent BaI6 octahedra. There are one shorter (3.02 Å) and five longer (3.03 Å) U–I bond lengths. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to one Ba2+ and one U4+ atom. In the second I1- site, I1- is bonded in an L-shaped geometry to one Ba2+ and one U4+ atom. In the third I1- site, I1- is bonded in an L-shaped geometry to one Ba2+ and one U4+ atom. In the fourth I1- site, I1- is bonded in an L-shaped geometry to one Ba2+ and one U4+ atom. In the fifth I1- site, I1- is bonded in an L-shaped geometry to one Ba2+ and one U4+ atom. In the sixth I1- site, I1- is bonded in an L-shaped geometry to one Ba2+ and one U4+ atom.},

  doi          = {10.17188/1276578},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1276578

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