Materials Data on SmUN2 by Materials Project

doi:10.17188/1751872

Title: Materials Data on SmUN2 by Materials Project

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Abstract

USmN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U3+ is bonded to six N3- atoms to form UN6 octahedra that share corners with six equivalent UN6 octahedra, edges with four equivalent UN6 octahedra, and edges with eight equivalent SmN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.46 Å) and four longer (2.48 Å) U–N bond lengths. Sm3+ is bonded to six N3- atoms to form SmN6 octahedra that share corners with six equivalent SmN6 octahedra, edges with four equivalent SmN6 octahedra, and edges with eight equivalent UN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.46 Å) and four longer (2.48 Å) Sm–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four equivalent U3+ and two equivalent Sm3+ atoms to form a mixture of edge and corner-sharing NSm2U4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to two equivalent U3+ and four equivalent Sm3+ atoms to form NSm4U2 octahedra that share corners with six equivalent NSm4U2 octahedra and edges with twelve NSm2U4 octahedra. The corner-sharing octahedralmore » tilt angles are 0°.« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1218965

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; SmUN2; N-Sm-U

OSTI Identifier:: 1751872

DOI:: https://doi.org/10.17188/1751872

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                    The Materials Project. Materials Data on SmUN2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1751872.

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                    The Materials Project. Materials Data on SmUN2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1751872

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                    The Materials Project. 2020.  
"Materials Data on SmUN2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1751872.  https://www.osti.gov/servlets/purl/1751872. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1751872,

  title        = {Materials Data on SmUN2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {USmN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U3+ is bonded to six N3- atoms to form UN6 octahedra that share corners with six equivalent UN6 octahedra, edges with four equivalent UN6 octahedra, and edges with eight equivalent SmN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.46 Å) and four longer (2.48 Å) U–N bond lengths. Sm3+ is bonded to six N3- atoms to form SmN6 octahedra that share corners with six equivalent SmN6 octahedra, edges with four equivalent SmN6 octahedra, and edges with eight equivalent UN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.46 Å) and four longer (2.48 Å) Sm–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four equivalent U3+ and two equivalent Sm3+ atoms to form a mixture of edge and corner-sharing NSm2U4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to two equivalent U3+ and four equivalent Sm3+ atoms to form NSm4U2 octahedra that share corners with six equivalent NSm4U2 octahedra and edges with twelve NSm2U4 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1751872},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1751872

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