Materials Data on Th2NiB10 by Materials Project

doi:10.17188/1195256

Title: Materials Data on Th2NiB10 by Materials Project

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Abstract

Th2NiB10 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Th4+ is bonded in a 4-coordinate geometry to twenty B+1.20- atoms. There are a spread of Th–B bond distances ranging from 2.91–3.00 Å. Ni4+ is bonded in a 8-coordinate geometry to eight B+1.20- atoms. There are a spread of Ni–B bond distances ranging from 2.12–2.17 Å. There are four inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a 1-coordinate geometry to four equivalent Th4+, one Ni4+, and four B+1.20- atoms. There are a spread of B–B bond distances ranging from 1.68–1.79 Å. In the second B+1.20- site, B+1.20- is bonded in a 1-coordinate geometry to four equivalent Th4+ and five B+1.20- atoms. There are a spread of B–B bond distances ranging from 1.66–1.77 Å. In the third B+1.20- site, B+1.20- is bonded in a 9-coordinate geometry to four equivalent Th4+, one Ni4+, and four B+1.20- atoms. There is one shorter (1.67 Å) and one longer (1.77 Å) B–B bond length. In the fourth B+1.20- site, B+1.20- is bonded in a 1-coordinate geometry to four equivalent Th4+, one Ni4+, and four B+1.20- atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-20109

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; Th2NiB10; B-Ni-Th

OSTI Identifier:: 1195256

DOI:: https://doi.org/10.17188/1195256

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                    The Materials Project. Materials Data on Th2NiB10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1195256.

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                    The Materials Project. Materials Data on Th2NiB10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1195256

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                    The Materials Project. 2020.  
"Materials Data on Th2NiB10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1195256.  https://www.osti.gov/servlets/purl/1195256. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1195256,

  title        = {Materials Data on Th2NiB10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Th2NiB10 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Th4+ is bonded in a 4-coordinate geometry to twenty B+1.20- atoms. There are a spread of Th–B bond distances ranging from 2.91–3.00 Å. Ni4+ is bonded in a 8-coordinate geometry to eight B+1.20- atoms. There are a spread of Ni–B bond distances ranging from 2.12–2.17 Å. There are four inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a 1-coordinate geometry to four equivalent Th4+, one Ni4+, and four B+1.20- atoms. There are a spread of B–B bond distances ranging from 1.68–1.79 Å. In the second B+1.20- site, B+1.20- is bonded in a 1-coordinate geometry to four equivalent Th4+ and five B+1.20- atoms. There are a spread of B–B bond distances ranging from 1.66–1.77 Å. In the third B+1.20- site, B+1.20- is bonded in a 9-coordinate geometry to four equivalent Th4+, one Ni4+, and four B+1.20- atoms. There is one shorter (1.67 Å) and one longer (1.77 Å) B–B bond length. In the fourth B+1.20- site, B+1.20- is bonded in a 1-coordinate geometry to four equivalent Th4+, one Ni4+, and four B+1.20- atoms.},

  doi          = {10.17188/1195256},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1195256

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