Materials Data on Sm5(SiB4)2 by Materials Project

doi:10.17188/1719672

Title: Materials Data on Sm5(SiB4)2 by Materials Project

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Abstract

Sm5Si2B8 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Sm+2.80+ sites. In the first Sm+2.80+ site, Sm+2.80+ is bonded in a 12-coordinate geometry to nine B+0.75- and three equivalent Si4- atoms. There are a spread of Sm–B bond distances ranging from 2.70–3.03 Å. There are one shorter (3.16 Å) and two longer (3.20 Å) Sm–Si bond lengths. In the second Sm+2.80+ site, Sm+2.80+ is bonded to two equivalent B+0.75- and four equivalent Si4- atoms to form corner-sharing SmSi4B2 octahedra. The corner-sharing octahedral tilt angles are 57°. Both Sm–B bond lengths are 2.88 Å. All Sm–Si bond lengths are 2.97 Å. There are three inequivalent B+0.75- sites. In the first B+0.75- site, B+0.75- is bonded in a 9-coordinate geometry to four equivalent Sm+2.80+ and five B+0.75- atoms. There are a spread of B–B bond distances ranging from 1.79–1.84 Å. In the second B+0.75- site, B+0.75- is bonded in a 3-coordinate geometry to six equivalent Sm+2.80+ and three B+0.75- atoms. The B–B bond length is 1.89 Å. In the third B+0.75- site, B+0.75- is bonded in a 9-coordinate geometry to five Sm+2.80+ and four equivalent B+0.75- atoms. Si4- is bonded in a 9-coordinate geometry tomore »« less

Publication Date:: 2020-04-30

Other Number(s):: mp-1208836

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; B-Si-Sm; Sm5(SiB4)2; crystal structure

OSTI Identifier:: 1719672

DOI:: https://doi.org/10.17188/1719672

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                    Materials Data on Sm5(SiB4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1719672.

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                    Materials Data on Sm5(SiB4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1719672

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                    2020.  
"Materials Data on Sm5(SiB4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1719672.  https://www.osti.gov/servlets/purl/1719672. Pub date:Thu Apr 30 04:00:00 UTC 2020

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@article{osti_1719672,

  title        = {Materials Data on Sm5(SiB4)2 by Materials Project},

  
  abstractNote = {Sm5Si2B8 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Sm+2.80+ sites. In the first Sm+2.80+ site, Sm+2.80+ is bonded in a 12-coordinate geometry to nine B+0.75- and three equivalent Si4- atoms. There are a spread of Sm–B bond distances ranging from 2.70–3.03 Å. There are one shorter (3.16 Å) and two longer (3.20 Å) Sm–Si bond lengths. In the second Sm+2.80+ site, Sm+2.80+ is bonded to two equivalent B+0.75- and four equivalent Si4- atoms to form corner-sharing SmSi4B2 octahedra. The corner-sharing octahedral tilt angles are 57°. Both Sm–B bond lengths are 2.88 Å. All Sm–Si bond lengths are 2.97 Å. There are three inequivalent B+0.75- sites. In the first B+0.75- site, B+0.75- is bonded in a 9-coordinate geometry to four equivalent Sm+2.80+ and five B+0.75- atoms. There are a spread of B–B bond distances ranging from 1.79–1.84 Å. In the second B+0.75- site, B+0.75- is bonded in a 3-coordinate geometry to six equivalent Sm+2.80+ and three B+0.75- atoms. The B–B bond length is 1.89 Å. In the third B+0.75- site, B+0.75- is bonded in a 9-coordinate geometry to five Sm+2.80+ and four equivalent B+0.75- atoms. Si4- is bonded in a 9-coordinate geometry to eight Sm+2.80+ and one Si4- atom. The Si–Si bond length is 2.35 Å.},

  doi          = {10.17188/1719672},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1719672

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