Materials Data on TaB4 by Materials Project

doi:10.17188/1738149

Title: Materials Data on TaB4 by Materials Project

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Abstract

TaB4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to fourteen B atoms. There are twelve shorter (2.45 Å) and two longer (2.54 Å) Ta–B bond lengths. In the second Ta site, Ta is bonded to twelve equivalent B atoms to form face-sharing TaB12 cuboctahedra. All Ta–B bond lengths are 2.47 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to one Ta and seven B atoms. There is one shorter (1.70 Å) and six longer (1.96 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to four Ta and five B atoms. There is one shorter (1.74 Å) and two longer (1.79 Å) B–B bond length.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1189303

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; TaB4; B-Ta

OSTI Identifier:: 1738149

DOI:: https://doi.org/10.17188/1738149

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                    The Materials Project. Materials Data on TaB4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1738149.

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                    The Materials Project. Materials Data on TaB4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1738149

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                    The Materials Project. 2020.  
"Materials Data on TaB4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1738149.  https://www.osti.gov/servlets/purl/1738149. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1738149,

  title        = {Materials Data on TaB4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TaB4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to fourteen B atoms. There are twelve shorter (2.45 Å) and two longer (2.54 Å) Ta–B bond lengths. In the second Ta site, Ta is bonded to twelve equivalent B atoms to form face-sharing TaB12 cuboctahedra. All Ta–B bond lengths are 2.47 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to one Ta and seven B atoms. There is one shorter (1.70 Å) and six longer (1.96 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to four Ta and five B atoms. There is one shorter (1.74 Å) and two longer (1.79 Å) B–B bond length.},

  doi          = {10.17188/1738149},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1738149

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