Materials Data on Ta3B4 by Materials Project

doi:10.17188/1186674

Title: Materials Data on Ta3B4 by Materials Project

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Abstract

Ta3B4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to twelve B3- atoms to form a mixture of edge and face-sharing TaB12 cuboctahedra. There are eight shorter (2.46 Å) and four longer (2.50 Å) Ta–B bond lengths. In the second Ta4+ site, Ta4+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ta–B bond distances ranging from 2.37–2.55 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to seven Ta4+ and two equivalent B3- atoms. Both B–B bond lengths are 1.85 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to six Ta4+ and three B3- atoms. The B–B bond length is 1.81 Å.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-10142

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; Ta3B4; B-Ta

OSTI Identifier:: 1186674

DOI:: https://doi.org/10.17188/1186674

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                    The Materials Project. Materials Data on Ta3B4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1186674.

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                    The Materials Project. Materials Data on Ta3B4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1186674

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                    The Materials Project. 2020.  
"Materials Data on Ta3B4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1186674.  https://www.osti.gov/servlets/purl/1186674. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1186674,

  title        = {Materials Data on Ta3B4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ta3B4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to twelve B3- atoms to form a mixture of edge and face-sharing TaB12 cuboctahedra. There are eight shorter (2.46 Å) and four longer (2.50 Å) Ta–B bond lengths. In the second Ta4+ site, Ta4+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ta–B bond distances ranging from 2.37–2.55 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to seven Ta4+ and two equivalent B3- atoms. Both B–B bond lengths are 1.85 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to six Ta4+ and three B3- atoms. The B–B bond length is 1.81 Å.},

  doi          = {10.17188/1186674},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1186674

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