Materials Data on SmThCN by Materials Project

doi:10.17188/1681725

Title: Materials Data on SmThCN by Materials Project

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Abstract

ThSmCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Th4+ is bonded to three equivalent C4- and three equivalent N3- atoms to form ThC3N3 octahedra that share corners with six equivalent SmC3N3 octahedra, edges with six equivalent ThC3N3 octahedra, and edges with six equivalent SmC3N3 octahedra. The corner-sharing octahedral tilt angles are 2°. All Th–C bond lengths are 2.59 Å. All Th–N bond lengths are 2.59 Å. Sm3+ is bonded to three equivalent C4- and three equivalent N3- atoms to form SmC3N3 octahedra that share corners with six equivalent ThC3N3 octahedra, edges with six equivalent ThC3N3 octahedra, and edges with six equivalent SmC3N3 octahedra. The corner-sharing octahedral tilt angles are 2°. All Sm–C bond lengths are 2.66 Å. All Sm–N bond lengths are 2.65 Å. C4- is bonded to three equivalent Th4+ and three equivalent Sm3+ atoms to form CSm3Th3 octahedra that share corners with six equivalent NSm3Th3 octahedra, edges with six equivalent CSm3Th3 octahedra, and edges with six equivalent NSm3Th3 octahedra. The corner-sharing octahedral tilt angles are 0°. N3- is bonded to three equivalent Th4+ and three equivalent Sm3+ atoms to form NSm3Th3 octahedra that share corners with six equivalent CSm3Th3more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1218989

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; SmThCN; C-N-Sm-Th

OSTI Identifier:: 1681725

DOI:: https://doi.org/10.17188/1681725

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                    The Materials Project. Materials Data on SmThCN by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1681725.

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                    The Materials Project. Materials Data on SmThCN by Materials Project.  United States.  doi:https://doi.org/10.17188/1681725

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                    The Materials Project. 2020.  
"Materials Data on SmThCN by Materials Project".  United States.  doi:https://doi.org/10.17188/1681725.  https://www.osti.gov/servlets/purl/1681725. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1681725,

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

  author       = {The Materials Project},

  abstractNote = {ThSmCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Th4+ is bonded to three equivalent C4- and three equivalent N3- atoms to form ThC3N3 octahedra that share corners with six equivalent SmC3N3 octahedra, edges with six equivalent ThC3N3 octahedra, and edges with six equivalent SmC3N3 octahedra. The corner-sharing octahedral tilt angles are 2°. All Th–C bond lengths are 2.59 Å. All Th–N bond lengths are 2.59 Å. Sm3+ is bonded to three equivalent C4- and three equivalent N3- atoms to form SmC3N3 octahedra that share corners with six equivalent ThC3N3 octahedra, edges with six equivalent ThC3N3 octahedra, and edges with six equivalent SmC3N3 octahedra. The corner-sharing octahedral tilt angles are 2°. All Sm–C bond lengths are 2.66 Å. All Sm–N bond lengths are 2.65 Å. C4- is bonded to three equivalent Th4+ and three equivalent Sm3+ atoms to form CSm3Th3 octahedra that share corners with six equivalent NSm3Th3 octahedra, edges with six equivalent CSm3Th3 octahedra, and edges with six equivalent NSm3Th3 octahedra. The corner-sharing octahedral tilt angles are 0°. N3- is bonded to three equivalent Th4+ and three equivalent Sm3+ atoms to form NSm3Th3 octahedra that share corners with six equivalent CSm3Th3 octahedra, edges with six equivalent CSm3Th3 octahedra, and edges with six equivalent NSm3Th3 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1681725},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1681725

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