Materials Data on SmY4Se5 by Materials Project

doi:10.17188/1652318

Title: Materials Data on SmY4Se5 by Materials Project

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Abstract

SmY4Se5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded to six equivalent Se atoms to form SmSe6 octahedra that share corners with six equivalent YSe6 octahedra, edges with six equivalent SmSe6 octahedra, and edges with six equivalent YSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Sm–Se bond lengths are 2.95 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to six Se atoms to form YSe6 octahedra that share corners with three equivalent SmSe6 octahedra, corners with three equivalent YSe6 octahedra, edges with three equivalent SmSe6 octahedra, and edges with nine YSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.87 Å) and three longer (2.90 Å) Y–Se bond lengths. In the second Y site, Y is bonded to six Se atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.90 Å) and three longer (2.91 Å) Y–Se bond lengths. There are three inequivalent Se sites. In the first Se site, Se is bonded to three equivalent Sm and three equivalent Y atoms tomore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-1218990

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; SmY4Se5; Se-Sm-Y

OSTI Identifier:: 1652318

DOI:: https://doi.org/10.17188/1652318

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                    The Materials Project. Materials Data on SmY4Se5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1652318.

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                    The Materials Project. Materials Data on SmY4Se5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1652318

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                    The Materials Project. 2020.  
"Materials Data on SmY4Se5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1652318.  https://www.osti.gov/servlets/purl/1652318. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1652318,

  title        = {Materials Data on SmY4Se5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SmY4Se5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded to six equivalent Se atoms to form SmSe6 octahedra that share corners with six equivalent YSe6 octahedra, edges with six equivalent SmSe6 octahedra, and edges with six equivalent YSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Sm–Se bond lengths are 2.95 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to six Se atoms to form YSe6 octahedra that share corners with three equivalent SmSe6 octahedra, corners with three equivalent YSe6 octahedra, edges with three equivalent SmSe6 octahedra, and edges with nine YSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.87 Å) and three longer (2.90 Å) Y–Se bond lengths. In the second Y site, Y is bonded to six Se atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.90 Å) and three longer (2.91 Å) Y–Se bond lengths. There are three inequivalent Se sites. In the first Se site, Se is bonded to three equivalent Sm and three equivalent Y atoms to form a mixture of edge and corner-sharing SeSm3Y3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Se site, Se is bonded to six Y atoms to form a mixture of edge and corner-sharing SeY6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third Se site, Se is bonded to six equivalent Y atoms to form a mixture of edge and corner-sharing SeY6 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1652318},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1652318

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