Materials Data on LiSmSe2 by Materials Project

doi:10.17188/1206988

Title: Materials Data on LiSmSe2 by Materials Project

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Abstract

LiSmSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with two equivalent SmSe6 octahedra, corners with four equivalent LiSe6 octahedra, edges with four equivalent LiSe6 octahedra, and edges with eight equivalent SmSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.90 Å) and two longer (2.93 Å) Li–Se bond lengths. Sm3+ is bonded to six equivalent Se2- atoms to form SmSe6 octahedra that share corners with two equivalent LiSe6 octahedra, corners with four equivalent SmSe6 octahedra, edges with four equivalent SmSe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.90 Å) and two longer (2.92 Å) Sm–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Sm3+ atoms to form a mixture of edge and corner-sharing SeLi3Sm3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.90 Å) and one longer (2.93 Å) Se–Li bond lengths. There are two shorter (2.90 Å) and one longer (2.92 Å)more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-35388

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; LiSmSe2; Li-Se-Sm

OSTI Identifier:: 1206988

DOI:: https://doi.org/10.17188/1206988

Citation Formats


                    The Materials Project. Materials Data on LiSmSe2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1206988.

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                    The Materials Project. Materials Data on LiSmSe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1206988

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                    The Materials Project. 2020.  
"Materials Data on LiSmSe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1206988.  https://www.osti.gov/servlets/purl/1206988. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1206988,

  title        = {Materials Data on LiSmSe2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiSmSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with two equivalent SmSe6 octahedra, corners with four equivalent LiSe6 octahedra, edges with four equivalent LiSe6 octahedra, and edges with eight equivalent SmSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.90 Å) and two longer (2.93 Å) Li–Se bond lengths. Sm3+ is bonded to six equivalent Se2- atoms to form SmSe6 octahedra that share corners with two equivalent LiSe6 octahedra, corners with four equivalent SmSe6 octahedra, edges with four equivalent SmSe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.90 Å) and two longer (2.92 Å) Sm–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Sm3+ atoms to form a mixture of edge and corner-sharing SeLi3Sm3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.90 Å) and one longer (2.93 Å) Se–Li bond lengths. There are two shorter (2.90 Å) and one longer (2.92 Å) Se–Sm bond lengths. In the second Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Sm3+ atoms to form a mixture of edge and corner-sharing SeLi3Sm3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Sm3+ atoms to form a mixture of edge and corner-sharing SeLi3Sm3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.90 Å) and one longer (2.92 Å) Se–Sm bond lengths. In the fourth Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Sm3+ atoms to form a mixture of edge and corner-sharing SeLi3Sm3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.90 Å) and one longer (2.92 Å) Se–Sm bond lengths.},

  doi          = {10.17188/1206988},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1206988

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