Materials Data on Ta2Tl4Se11 by Materials Project

doi:10.17188/1266428

Title: Materials Data on Ta2Tl4Se11 by Materials Project

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Abstract

Ta2Tl4Se11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven Se+1.27- atoms to form distorted face-sharing TaSe7 pentagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.45–2.87 Å. In the second Ta5+ site, Ta5+ is bonded to seven Se+1.27- atoms to form distorted face-sharing TaSe7 pentagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.47–2.85 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine Se+1.27- atoms. There are a spread of Tl–Se bond distances ranging from 3.09–3.89 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to six Se+1.27- atoms. There are a spread of Tl–Se bond distances ranging from 3.16–3.54 Å. In the third Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se+1.27- atoms. There are a spread of Tl–Se bond distances ranging from 3.22–3.37 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se+1.27- atoms. There are a spread of Tl–Se bond distances ranging from 3.10–3.73 Å. There aremore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-542140

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; Ta2Tl4Se11; Se-Ta-Tl

OSTI Identifier:: 1266428

DOI:: https://doi.org/10.17188/1266428

Citation Formats


                    The Materials Project. Materials Data on Ta2Tl4Se11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1266428.

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                    The Materials Project. Materials Data on Ta2Tl4Se11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1266428

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                    The Materials Project. 2020.  
"Materials Data on Ta2Tl4Se11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1266428.  https://www.osti.gov/servlets/purl/1266428. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1266428,

  title        = {Materials Data on Ta2Tl4Se11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ta2Tl4Se11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven Se+1.27- atoms to form distorted face-sharing TaSe7 pentagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.45–2.87 Å. In the second Ta5+ site, Ta5+ is bonded to seven Se+1.27- atoms to form distorted face-sharing TaSe7 pentagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.47–2.85 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine Se+1.27- atoms. There are a spread of Tl–Se bond distances ranging from 3.09–3.89 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to six Se+1.27- atoms. There are a spread of Tl–Se bond distances ranging from 3.16–3.54 Å. In the third Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se+1.27- atoms. There are a spread of Tl–Se bond distances ranging from 3.22–3.37 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se+1.27- atoms. There are a spread of Tl–Se bond distances ranging from 3.10–3.73 Å. There are eleven inequivalent Se+1.27- sites. In the first Se+1.27- site, Se+1.27- is bonded in a 5-coordinate geometry to one Ta5+ and four Tl1+ atoms. In the second Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Ta5+ and four Tl1+ atoms. In the third Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Ta5+ and two Tl1+ atoms. In the fourth Se+1.27- site, Se+1.27- is bonded in a 2-coordinate geometry to two Ta5+ and two equivalent Tl1+ atoms. In the fifth Se+1.27- site, Se+1.27- is bonded in a 4-coordinate geometry to two Ta5+ and two Tl1+ atoms. In the sixth Se+1.27- site, Se+1.27- is bonded in a 5-coordinate geometry to one Ta5+, three Tl1+, and one Se+1.27- atom. The Se–Se bond length is 2.40 Å. In the seventh Se+1.27- site, Se+1.27- is bonded in a distorted single-bond geometry to one Ta5+ and one Se+1.27- atom. In the eighth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Ta5+, two equivalent Tl1+, and one Se+1.27- atom. The Se–Se bond length is 2.41 Å. In the ninth Se+1.27- site, Se+1.27- is bonded in a distorted single-bond geometry to one Ta5+ and three Tl1+ atoms. In the tenth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Ta5+ and two Tl1+ atoms. In the eleventh Se+1.27- site, Se+1.27- is bonded in a 5-coordinate geometry to two Ta5+, two equivalent Tl1+, and one Se+1.27- atom.},

  doi          = {10.17188/1266428},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1266428

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