Materials Data on KTaTe3 by Materials Project

doi:10.17188/1274356

Title: Materials Data on KTaTe3 by Materials Project

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Abstract

KTaTe3 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of K–Te bond distances ranging from 3.59–3.82 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Te2- atoms. There are a spread of K–Te bond distances ranging from 3.58–4.17 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Te2- atoms. There are a spread of K–Te bond distances ranging from 3.58–4.12 Å. In the fourth K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven Te2- atoms. There are a spread of K–Te bond distances ranging from 3.73–4.30 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of K–Te bond distances ranging from 3.63–4.01 Å. There are five inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Ta–Te bond distances ranging from 2.62–3.00 Å. In the secondmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-568318

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; KTaTe3; K-Ta-Te

OSTI Identifier:: 1274356

DOI:: https://doi.org/10.17188/1274356

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                    The Materials Project. Materials Data on KTaTe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274356.

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                    The Materials Project. Materials Data on KTaTe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274356

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                    The Materials Project. 2020.  
"Materials Data on KTaTe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274356.  https://www.osti.gov/servlets/purl/1274356. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1274356,

  title        = {Materials Data on KTaTe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KTaTe3 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of K–Te bond distances ranging from 3.59–3.82 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Te2- atoms. There are a spread of K–Te bond distances ranging from 3.58–4.17 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Te2- atoms. There are a spread of K–Te bond distances ranging from 3.58–4.12 Å. In the fourth K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven Te2- atoms. There are a spread of K–Te bond distances ranging from 3.73–4.30 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of K–Te bond distances ranging from 3.63–4.01 Å. There are five inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Ta–Te bond distances ranging from 2.62–3.00 Å. In the second Ta5+ site, Ta5+ is bonded to six Te2- atoms to form face-sharing TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.76–2.91 Å. In the third Ta5+ site, Ta5+ is bonded to six Te2- atoms to form distorted face-sharing TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.71–3.04 Å. In the fourth Ta5+ site, Ta5+ is bonded to six Te2- atoms to form distorted face-sharing TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.69–3.18 Å. In the fifth Ta5+ site, Ta5+ is bonded to six Te2- atoms to form face-sharing TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.78–2.89 Å. There are fifteen inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to three K1+ and two Ta5+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to two K1+ and two Ta5+ atoms. In the third Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two Ta5+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to three K1+ and two Ta5+ atoms. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to four K1+ and two Ta5+ atoms. In the sixth Te2- site, Te2- is bonded in a 5-coordinate geometry to three K1+ and two Ta5+ atoms. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to three K1+ and two Ta5+ atoms. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to two K1+ and two Ta5+ atoms. In the ninth Te2- site, Te2- is bonded in a 5-coordinate geometry to three K1+ and two Ta5+ atoms. In the tenth Te2- site, Te2- is bonded in a 1-coordinate geometry to four K1+ and two Ta5+ atoms. In the eleventh Te2- site, Te2- is bonded in a 5-coordinate geometry to three K1+ and two Ta5+ atoms. In the twelfth Te2- site, Te2- is bonded in a 5-coordinate geometry to three K1+ and two Ta5+ atoms. In the thirteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to three K1+ and two Ta5+ atoms. In the fourteenth Te2- site, Te2- is bonded in a 1-coordinate geometry to four K1+ and two Ta5+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 6-coordinate geometry to four K1+ and two Ta5+ atoms.},

  doi          = {10.17188/1274356},

  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/10.17188/1274356

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