Materials Data on SmGaSb2 by Materials Project

doi:10.17188/1725098

Title: Materials Data on SmGaSb2 by Materials Project

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Abstract

SmGaSb2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm3+ is bonded to six Sb3- atoms to form SmSb6 octahedra that share corners with six equivalent SmSb6 octahedra, edges with four equivalent SmSb6 octahedra, and edges with eight equivalent GaSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.07 Å) and two longer (3.15 Å) Sm–Sb bond lengths. Ga3+ is bonded to six Sb3- atoms to form GaSb6 octahedra that share corners with six equivalent GaSb6 octahedra, edges with four equivalent GaSb6 octahedra, and edges with eight equivalent SmSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.07 Å) and two longer (3.15 Å) Ga–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to four equivalent Sm3+ and two equivalent Ga3+ atoms to form a mixture of edge and corner-sharing SbSm4Ga2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Sb3- site, Sb3- is bonded to two equivalent Sm3+ and four equivalent Ga3+ atoms to form SbSm2Ga4 octahedra that share corners with six equivalent SbSm2Ga4 octahedra and edges with twelve SbSm4Ga2 octahedra. The corner-sharing octahedralmore » tilt angles are 0°.« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1219004

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; SmGaSb2; Ga-Sb-Sm

OSTI Identifier:: 1725098

DOI:: https://doi.org/10.17188/1725098

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                    The Materials Project. Materials Data on SmGaSb2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1725098.

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                    The Materials Project. Materials Data on SmGaSb2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1725098

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                    The Materials Project. 2020.  
"Materials Data on SmGaSb2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1725098.  https://www.osti.gov/servlets/purl/1725098. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1725098,

  title        = {Materials Data on SmGaSb2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SmGaSb2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm3+ is bonded to six Sb3- atoms to form SmSb6 octahedra that share corners with six equivalent SmSb6 octahedra, edges with four equivalent SmSb6 octahedra, and edges with eight equivalent GaSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.07 Å) and two longer (3.15 Å) Sm–Sb bond lengths. Ga3+ is bonded to six Sb3- atoms to form GaSb6 octahedra that share corners with six equivalent GaSb6 octahedra, edges with four equivalent GaSb6 octahedra, and edges with eight equivalent SmSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.07 Å) and two longer (3.15 Å) Ga–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to four equivalent Sm3+ and two equivalent Ga3+ atoms to form a mixture of edge and corner-sharing SbSm4Ga2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Sb3- site, Sb3- is bonded to two equivalent Sm3+ and four equivalent Ga3+ atoms to form SbSm2Ga4 octahedra that share corners with six equivalent SbSm2Ga4 octahedra and edges with twelve SbSm4Ga2 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1725098},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1725098

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