Materials Data on ThVB4 by Materials Project

doi:10.17188/1721807

Title: Materials Data on ThVB4 by Materials Project

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Abstract

ThVB4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th4+ is bonded in a 10-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Th–B bond distances ranging from 2.75–2.85 Å. V2+ is bonded in a 11-coordinate geometry to one V2+ and ten B+1.50- atoms. The V–V bond length is 2.42 Å. There are a spread of V–B bond distances ranging from 2.36–2.40 Å. There are three inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Th4+, two equivalent V2+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.77–1.89 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Th4+, two equivalent V2+, and three B+1.50- atoms. The B–B bond length is 1.98 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Th4+, four equivalent V2+, and three B+1.50- atoms. The B–B bond length is 1.72 Å.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1095627

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; ThVB4; B-Th-V

OSTI Identifier:: 1721807

DOI:: https://doi.org/10.17188/1721807

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                    The Materials Project. Materials Data on ThVB4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1721807.

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                    The Materials Project. Materials Data on ThVB4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1721807

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                    The Materials Project. 2020.  
"Materials Data on ThVB4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1721807.  https://www.osti.gov/servlets/purl/1721807. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1721807,

  title        = {Materials Data on ThVB4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ThVB4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th4+ is bonded in a 10-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Th–B bond distances ranging from 2.75–2.85 Å. V2+ is bonded in a 11-coordinate geometry to one V2+ and ten B+1.50- atoms. The V–V bond length is 2.42 Å. There are a spread of V–B bond distances ranging from 2.36–2.40 Å. There are three inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Th4+, two equivalent V2+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.77–1.89 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Th4+, two equivalent V2+, and three B+1.50- atoms. The B–B bond length is 1.98 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Th4+, four equivalent V2+, and three B+1.50- atoms. The B–B bond length is 1.72 Å.},

  doi          = {10.17188/1721807},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1721807

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