Materials Data on Yb4SmS5 by Materials Project

doi:10.17188/1674546

Title: Materials Data on Yb4SmS5 by Materials Project

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Abstract

Yb4SmS5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with three equivalent SmS6 octahedra, edges with three equivalent SmS6 octahedra, and edges with nine YbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.81 Å) and three longer (2.82 Å) Yb–S bond lengths. In the second Yb2+ site, Yb2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–S bond lengths are 2.83 Å. Sm2+ is bonded to six equivalent S2- atoms to form SmS6 octahedra that share corners with six equivalent YbS6 octahedra, edges with six equivalent YbS6 octahedra, and edges with six equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sm–S bond lengths are 2.85 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to six Yb2+ atoms to form a mixture of edge and corner-sharing SYb6 octahedra. The corner-sharing octahedralmore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1215512

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; Yb4SmS5; S-Sm-Yb

OSTI Identifier:: 1674546

DOI:: https://doi.org/10.17188/1674546

Citation Formats


                    The Materials Project. Materials Data on Yb4SmS5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1674546.

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                    The Materials Project. Materials Data on Yb4SmS5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1674546

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                    The Materials Project. 2020.  
"Materials Data on Yb4SmS5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1674546.  https://www.osti.gov/servlets/purl/1674546. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1674546,

  title        = {Materials Data on Yb4SmS5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Yb4SmS5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with three equivalent SmS6 octahedra, edges with three equivalent SmS6 octahedra, and edges with nine YbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.81 Å) and three longer (2.82 Å) Yb–S bond lengths. In the second Yb2+ site, Yb2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–S bond lengths are 2.83 Å. Sm2+ is bonded to six equivalent S2- atoms to form SmS6 octahedra that share corners with six equivalent YbS6 octahedra, edges with six equivalent YbS6 octahedra, and edges with six equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sm–S bond lengths are 2.85 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to six Yb2+ atoms to form a mixture of edge and corner-sharing SYb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to six equivalent Yb2+ atoms to form a mixture of edge and corner-sharing SYb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded to three equivalent Yb2+ and three equivalent Sm2+ atoms to form a mixture of edge and corner-sharing SYb3Sm3 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1674546},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1674546

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