Materials Data on U4B3C5 by Materials Project

doi:10.17188/1739040

Title: Materials Data on U4B3C5 by Materials Project

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Abstract

U4B3C5 crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one U4B3C5 sheet oriented in the (0, 0, 1) direction. there are four inequivalent U+4.25+ sites. In the first U+4.25+ site, U+4.25+ is bonded to five C4- atoms to form a mixture of edge and corner-sharing UC5 square pyramids. There are one shorter (2.37 Å) and four longer (2.46 Å) U–C bond lengths. In the second U+4.25+ site, U+4.25+ is bonded in a 7-coordinate geometry to seven C4- atoms. There are a spread of U–C bond distances ranging from 2.35–2.71 Å. In the third U+4.25+ site, U+4.25+ is bonded to five C4- atoms to form a mixture of distorted edge and corner-sharing UC5 square pyramids. There are one shorter (2.33 Å) and four longer (2.46 Å) U–C bond lengths. In the fourth U+4.25+ site, U+4.25+ is bonded to five C4- atoms to form a mixture of edge and corner-sharing UC5 square pyramids. There are one shorter (2.36 Å) and four longer (2.46 Å) U–C bond lengths. There are three inequivalent B1+ sites. In the first B1+ site, B1+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.58 Å.more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1216723

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; U4B3C5; B-C-U

OSTI Identifier:: 1739040

DOI:: https://doi.org/10.17188/1739040

Citation Formats


                    The Materials Project. Materials Data on U4B3C5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1739040.

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                    The Materials Project. Materials Data on U4B3C5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1739040

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                    The Materials Project. 2020.  
"Materials Data on U4B3C5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1739040.  https://www.osti.gov/servlets/purl/1739040. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1739040,

  title        = {Materials Data on U4B3C5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {U4B3C5 crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one U4B3C5 sheet oriented in the (0, 0, 1) direction. there are four inequivalent U+4.25+ sites. In the first U+4.25+ site, U+4.25+ is bonded to five C4- atoms to form a mixture of edge and corner-sharing UC5 square pyramids. There are one shorter (2.37 Å) and four longer (2.46 Å) U–C bond lengths. In the second U+4.25+ site, U+4.25+ is bonded in a 7-coordinate geometry to seven C4- atoms. There are a spread of U–C bond distances ranging from 2.35–2.71 Å. In the third U+4.25+ site, U+4.25+ is bonded to five C4- atoms to form a mixture of distorted edge and corner-sharing UC5 square pyramids. There are one shorter (2.33 Å) and four longer (2.46 Å) U–C bond lengths. In the fourth U+4.25+ site, U+4.25+ is bonded to five C4- atoms to form a mixture of edge and corner-sharing UC5 square pyramids. There are one shorter (2.36 Å) and four longer (2.46 Å) U–C bond lengths. There are three inequivalent B1+ sites. In the first B1+ site, B1+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.58 Å. In the second B1+ site, B1+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.58 Å. In the third B1+ site, B1+ is bonded in a trigonal planar geometry to three C4- atoms. There is one shorter (1.57 Å) and two longer (1.79 Å) B–C bond length. There are five inequivalent C4- sites. In the first C4- site, C4- is bonded to five U+4.25+ and one C4- atom to form CU5C octahedra that share corners with four equivalent CU5C octahedra and edges with eight CU5B octahedra. The corner-sharing octahedral tilt angles are 14°. The C–C bond length is 1.49 Å. In the second C4- site, C4- is bonded to five U+4.25+ and one B1+ atom to form a mixture of distorted edge and corner-sharing CU5B octahedra. The corner-sharing octahedral tilt angles are 16°. In the third C4- site, C4- is bonded to five U+4.25+ and one B1+ atom to form a mixture of distorted edge and corner-sharing CU5B octahedra. The corner-sharing octahedral tilt angles are 16°. In the fourth C4- site, C4- is bonded to five U+4.25+ and one B1+ atom to form a mixture of distorted edge and corner-sharing CU5B octahedra. The corner-sharing octahedral tilt angles are 16°. In the fifth C4- site, C4- is bonded in a 3-coordinate geometry to two equivalent U+4.25+, two equivalent B1+, and one C4- atom.},

  doi          = {10.17188/1739040},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1739040

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