Materials Data on Cs2UTa6(Cl5O)3 by Materials Project

doi:10.17188/1281581

Title: Materials Data on Cs2UTa6(Cl5O)3 by Materials Project

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Abstract

Cs2UTa6(OCl5)3 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Cl atoms. There are a spread of Cs–Cl bond distances ranging from 3.52–4.02 Å. U is bonded in a trigonal planar geometry to three equivalent O and six equivalent Cl atoms. All U–O bond lengths are 2.33 Å. All U–Cl bond lengths are 3.18 Å. Ta is bonded in a 5-coordinate geometry to one O and four Cl atoms. The Ta–O bond length is 2.03 Å. There are a spread of Ta–Cl bond distances ranging from 2.48–2.61 Å. O is bonded in a distorted T-shaped geometry to one U and two equivalent Ta atoms. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 4-coordinate geometry to two equivalent Cs, one U, and one Ta atom. In the second Cl site, Cl is bonded in a 3-coordinate geometry to one Cs and two equivalent Ta atoms. In the third Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Cs and two equivalent Ta atoms.

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-669339

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; Cs2UTa6(Cl5O)3; Cl-Cs-O-Ta-U

OSTI Identifier:: 1281581

DOI:: https://doi.org/10.17188/1281581

Citation Formats


                    The Materials Project. Materials Data on Cs2UTa6(Cl5O)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281581.

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                    The Materials Project. Materials Data on Cs2UTa6(Cl5O)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281581

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                    The Materials Project. 2020.  
"Materials Data on Cs2UTa6(Cl5O)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281581.  https://www.osti.gov/servlets/purl/1281581. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1281581,

  title        = {Materials Data on Cs2UTa6(Cl5O)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2UTa6(OCl5)3 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Cl atoms. There are a spread of Cs–Cl bond distances ranging from 3.52–4.02 Å. U is bonded in a trigonal planar geometry to three equivalent O and six equivalent Cl atoms. All U–O bond lengths are 2.33 Å. All U–Cl bond lengths are 3.18 Å. Ta is bonded in a 5-coordinate geometry to one O and four Cl atoms. The Ta–O bond length is 2.03 Å. There are a spread of Ta–Cl bond distances ranging from 2.48–2.61 Å. O is bonded in a distorted T-shaped geometry to one U and two equivalent Ta atoms. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 4-coordinate geometry to two equivalent Cs, one U, and one Ta atom. In the second Cl site, Cl is bonded in a 3-coordinate geometry to one Cs and two equivalent Ta atoms. In the third Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Cs and two equivalent Ta atoms.},

  doi          = {10.17188/1281581},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1281581

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