Materials Data on TaSe2 by Materials Project

doi:10.17188/1266557

Title: Materials Data on TaSe2 by Materials Project

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Abstract

TaSe2 is trigonal omega-like structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one TaSe2 sheet oriented in the (1, 1, 1) direction. there are seven inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to six Se2- atoms to form edge-sharing TaSe6 octahedra. All Ta–Se bond lengths are 2.66 Å. In the second Ta4+ site, Ta4+ is bonded to six Se2- atoms to form edge-sharing TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.56–2.73 Å. In the third Ta4+ site, Ta4+ is bonded to six Se2- atoms to form edge-sharing TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.56–2.73 Å. In the fourth Ta4+ site, Ta4+ is bonded to six Se2- atoms to form edge-sharing TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.56–2.73 Å. In the fifth Ta4+ site, Ta4+ is bonded to six Se2- atoms to form edge-sharing TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.48–2.77 Å. In the sixth Ta4+ site, Ta4+ is bonded to six Se2- atoms to form edge-sharing TaSe6 octahedra. There are a spread of Ta–Se bondmore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-542495

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; TaSe2; Se-Ta

OSTI Identifier:: 1266557

DOI:: https://doi.org/10.17188/1266557

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                    The Materials Project. Materials Data on TaSe2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1266557.

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                    The Materials Project. Materials Data on TaSe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1266557

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                    The Materials Project. 2020.  
"Materials Data on TaSe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1266557.  https://www.osti.gov/servlets/purl/1266557. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1266557,

  title        = {Materials Data on TaSe2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TaSe2 is trigonal omega-like structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one TaSe2 sheet oriented in the (1, 1, 1) direction. there are seven inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to six Se2- atoms to form edge-sharing TaSe6 octahedra. All Ta–Se bond lengths are 2.66 Å. In the second Ta4+ site, Ta4+ is bonded to six Se2- atoms to form edge-sharing TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.56–2.73 Å. In the third Ta4+ site, Ta4+ is bonded to six Se2- atoms to form edge-sharing TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.56–2.73 Å. In the fourth Ta4+ site, Ta4+ is bonded to six Se2- atoms to form edge-sharing TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.56–2.73 Å. In the fifth Ta4+ site, Ta4+ is bonded to six Se2- atoms to form edge-sharing TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.48–2.77 Å. In the sixth Ta4+ site, Ta4+ is bonded to six Se2- atoms to form edge-sharing TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.48–2.76 Å. In the seventh Ta4+ site, Ta4+ is bonded to six Se2- atoms to form edge-sharing TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.48–2.76 Å. There are thirteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ta4+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the eleventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the twelfth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta4+ atoms.},

  doi          = {10.17188/1266557},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1266557

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Materials Data on TaSe2 by Materials Project

Dataset The Materials Project

TaSe2 is Molybdenite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two TaSe2 sheets oriented in the (0, 0, 1) direction. Ta4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.62 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms.
Materials Data on TaSe2 by Materials Project

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TaSe2 is Molybdenite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of four TaSe2 sheets oriented in the (0, 0, 1) direction. Ta4+ is bonded to six equivalent Se2- atoms to form edge-sharing TaSe6 octahedra. All Ta–Se bond lengths are 2.61 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms.
Materials Data on TaSe2 by Materials Project

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TaSe2 is Molybdenite-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of six TaSe2 sheets oriented in the (0, 0, 1) direction. Ta4+ is bonded to six equivalent Se2- atoms to form edge-sharing TaSe6 octahedra. All Ta–Se bond lengths are 2.61 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms.
Materials Data on TaSe2 by Materials Project

Dataset The Materials Project

TaSe2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one TaSe2 sheet oriented in the (0, 0, 1) direction. Ta4+ is bonded to six equivalent Se2- atoms to form edge-sharing TaSe6 octahedra. All Ta–Se bond lengths are 2.61 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms.
Materials Data on TaSe2 by Materials Project

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TaSe2 is Molybdenite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of four TaSe2 sheets oriented in the (0, 0, 1) direction. Ta4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.62 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms.

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