Materials Data on SmNiB4 by Materials Project

doi:10.17188/1316181

Title: Materials Data on SmNiB4 by Materials Project

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Abstract

SmNiB4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to sixteen B+1.50- atoms. There are eight shorter (2.83 Å) and eight longer (2.88 Å) Sm–B bond lengths. In the second Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to sixteen B+1.50- atoms. There are a spread of Sm–B bond distances ranging from 2.81–2.90 Å. Ni3+ is bonded in a 6-coordinate geometry to six B+1.50- atoms. There are two shorter (2.10 Å) and four longer (2.22 Å) Ni–B bond lengths. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Sm3+, two equivalent Ni3+, and three B+1.50- atoms. There is one shorter (1.72 Å) and two longer (1.76 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Sm3+, one Ni3+, and four B+1.50- atoms. There is one shorter (1.71 Å) and one longer (1.77 Å) B–B bond length.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-979948

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; SmNiB4; B-Ni-Sm

OSTI Identifier:: 1316181

DOI:: https://doi.org/10.17188/1316181

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                    The Materials Project. Materials Data on SmNiB4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1316181.

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                    The Materials Project. Materials Data on SmNiB4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1316181

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                    The Materials Project. 2020.  
"Materials Data on SmNiB4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1316181.  https://www.osti.gov/servlets/purl/1316181. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1316181,

  title        = {Materials Data on SmNiB4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SmNiB4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to sixteen B+1.50- atoms. There are eight shorter (2.83 Å) and eight longer (2.88 Å) Sm–B bond lengths. In the second Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to sixteen B+1.50- atoms. There are a spread of Sm–B bond distances ranging from 2.81–2.90 Å. Ni3+ is bonded in a 6-coordinate geometry to six B+1.50- atoms. There are two shorter (2.10 Å) and four longer (2.22 Å) Ni–B bond lengths. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Sm3+, two equivalent Ni3+, and three B+1.50- atoms. There is one shorter (1.72 Å) and two longer (1.76 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Sm3+, one Ni3+, and four B+1.50- atoms. There is one shorter (1.71 Å) and one longer (1.77 Å) B–B bond length.},

  doi          = {10.17188/1316181},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1316181

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