Materials Data on TaBr5 by Materials Project

doi:10.17188/1274726

Title: Materials Data on TaBr5 by Materials Project

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Abstract

TaBr5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four TaBr5 clusters. Ta5+ is bonded to six Br1- atoms to form edge-sharing TaBr6 octahedra. There are a spread of Ta–Br bond distances ranging from 2.44–2.73 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth Br1- site, Br1- is bonded in a water-like geometry to two equivalent Ta5+ atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Ta5+ atom. In the sixth Br1- site, Br1- is bonded in a water-like geometry to two equivalent Ta5+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-568846

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; TaBr5; Br-Ta

OSTI Identifier:: 1274726

DOI:: https://doi.org/10.17188/1274726

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                    The Materials Project. Materials Data on TaBr5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274726.

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                    The Materials Project. Materials Data on TaBr5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274726

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                    The Materials Project. 2020.  
"Materials Data on TaBr5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274726.  https://www.osti.gov/servlets/purl/1274726. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1274726,

  title        = {Materials Data on TaBr5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TaBr5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four TaBr5 clusters. Ta5+ is bonded to six Br1- atoms to form edge-sharing TaBr6 octahedra. There are a spread of Ta–Br bond distances ranging from 2.44–2.73 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth Br1- site, Br1- is bonded in a water-like geometry to two equivalent Ta5+ atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Ta5+ atom. In the sixth Br1- site, Br1- is bonded in a water-like geometry to two equivalent Ta5+ atoms.},

  doi          = {10.17188/1274726},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1274726

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