Materials Data on TaSe3 by Materials Project

doi:10.17188/1204137

Title: Materials Data on TaSe3 by Materials Project

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Abstract

TaSe3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one TaSe3 sheet oriented in the (1, 0, -1) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Se+1.67- atoms. There are a spread of Ta–Se bond distances ranging from 2.65–2.84 Å. In the second Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Se+1.67- atoms. There are a spread of Ta–Se bond distances ranging from 2.63–2.78 Å. There are six inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ta5+ atoms. In the second Se+1.67- site, Se+1.67- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the third Se+1.67- site, Se+1.67- is bonded in a distorted L-shaped geometry to two equivalent Ta5+ atoms. In the fourth Se+1.67- site, Se+1.67- is bonded in a distorted L-shaped geometry to two equivalent Ta5+ atoms. In the fifth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two equivalent Ta5+ atoms. In the sixth Se+1.67- site, Se+1.67- is bonded to four Ta5+ atoms to form a mixture ofmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-29652

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; TaSe3; Se-Ta

OSTI Identifier:: 1204137

DOI:: https://doi.org/10.17188/1204137

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                    The Materials Project. Materials Data on TaSe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204137.

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                    The Materials Project. Materials Data on TaSe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204137

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                    The Materials Project. 2020.  
"Materials Data on TaSe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204137.  https://www.osti.gov/servlets/purl/1204137. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1204137,

  title        = {Materials Data on TaSe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TaSe3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one TaSe3 sheet oriented in the (1, 0, -1) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Se+1.67- atoms. There are a spread of Ta–Se bond distances ranging from 2.65–2.84 Å. In the second Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Se+1.67- atoms. There are a spread of Ta–Se bond distances ranging from 2.63–2.78 Å. There are six inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ta5+ atoms. In the second Se+1.67- site, Se+1.67- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the third Se+1.67- site, Se+1.67- is bonded in a distorted L-shaped geometry to two equivalent Ta5+ atoms. In the fourth Se+1.67- site, Se+1.67- is bonded in a distorted L-shaped geometry to two equivalent Ta5+ atoms. In the fifth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two equivalent Ta5+ atoms. In the sixth Se+1.67- site, Se+1.67- is bonded to four Ta5+ atoms to form a mixture of distorted corner and edge-sharing SeTa4 tetrahedra.},

  doi          = {10.17188/1204137},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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