Materials Data on U20Si16C3 by Materials Project

doi:10.17188/1197244

Title: Materials Data on U20Si16C3 by Materials Project

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Abstract

U20Si16C3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are five inequivalent U3+ sites. In the first U3+ site, U3+ is bonded to twelve equivalent Si3- atoms to form face-sharing USi12 cuboctahedra. All U–Si bond lengths are 3.05 Å. In the second U3+ site, U3+ is bonded to twelve equivalent Si3- atoms to form face-sharing USi12 cuboctahedra. All U–Si bond lengths are 3.06 Å. In the third U3+ site, U3+ is bonded in a distorted single-bond geometry to four Si3- and one C4- atom. There are two shorter (2.85 Å) and two longer (3.01 Å) U–Si bond lengths. The U–C bond length is 2.35 Å. In the fourth U3+ site, U3+ is bonded in a 8-coordinate geometry to six Si3- and two equivalent C4- atoms. There are two shorter (2.89 Å) and four longer (2.94 Å) U–Si bond lengths. Both U–C bond lengths are 2.65 Å. In the fifth U3+ site, U3+ is bonded in a distorted hexagonal planar geometry to six Si3- atoms. There are two shorter (2.89 Å) and four longer (2.90 Å) U–Si bond lengths. There are two inequivalent Si3- sites. In the first Si3- site, Si3- is bonded in a 9-coordinate geometrymore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-21906

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; U20Si16C3; C-Si-U

OSTI Identifier:: 1197244

DOI:: https://doi.org/10.17188/1197244

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                    The Materials Project. Materials Data on U20Si16C3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1197244.

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                    The Materials Project. Materials Data on U20Si16C3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1197244

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                    The Materials Project. 2020.  
"Materials Data on U20Si16C3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1197244.  https://www.osti.gov/servlets/purl/1197244. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1197244,

  title        = {Materials Data on U20Si16C3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {U20Si16C3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are five inequivalent U3+ sites. In the first U3+ site, U3+ is bonded to twelve equivalent Si3- atoms to form face-sharing USi12 cuboctahedra. All U–Si bond lengths are 3.05 Å. In the second U3+ site, U3+ is bonded to twelve equivalent Si3- atoms to form face-sharing USi12 cuboctahedra. All U–Si bond lengths are 3.06 Å. In the third U3+ site, U3+ is bonded in a distorted single-bond geometry to four Si3- and one C4- atom. There are two shorter (2.85 Å) and two longer (3.01 Å) U–Si bond lengths. The U–C bond length is 2.35 Å. In the fourth U3+ site, U3+ is bonded in a 8-coordinate geometry to six Si3- and two equivalent C4- atoms. There are two shorter (2.89 Å) and four longer (2.94 Å) U–Si bond lengths. Both U–C bond lengths are 2.65 Å. In the fifth U3+ site, U3+ is bonded in a distorted hexagonal planar geometry to six Si3- atoms. There are two shorter (2.89 Å) and four longer (2.90 Å) U–Si bond lengths. There are two inequivalent Si3- sites. In the first Si3- site, Si3- is bonded in a 9-coordinate geometry to nine U3+ atoms. In the second Si3- site, Si3- is bonded in a 9-coordinate geometry to seven U3+ and two equivalent Si3- atoms. Both Si–Si bond lengths are 2.34 Å. C4- is bonded to six U3+ atoms to form corner-sharing CU6 octahedra. The corner-sharing octahedral tilt angles are 26°.},

  doi          = {10.17188/1197244},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1197244

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