Materials Data on TaNbTe4 by Materials Project

doi:10.17188/1675481

Title: Materials Data on TaNbTe4 by Materials Project

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Abstract

TaNbTe4 is Brookite-derived structured and crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one TaNbTe4 sheet oriented in the (0, 1, 1) direction. there are three inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded in a 3-coordinate geometry to five Te2- atoms. There are a spread of Ta–Te bond distances ranging from 2.64–3.49 Å. In the second Ta3+ site, Ta3+ is bonded in a distorted hexagonal planar geometry to six Te2- atoms. There are a spread of Ta–Te bond distances ranging from 2.90–3.08 Å. In the third Ta3+ site, Ta3+ is bonded in a distorted hexagonal planar geometry to six Te2- atoms. There are a spread of Ta–Te bond distances ranging from 2.89–3.08 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 3-coordinate geometry to four Te2- atoms. There are a spread of Nb–Te bond distances ranging from 2.64–3.33 Å. In the second Nb5+ site, Nb5+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Nb–Te bond distances ranging from 2.65–3.33 Å. In the third Nb5+ site, Nb5+ is bonded in a 3-coordinate geometry to four Te2-more »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1217942

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; TaNbTe4; Nb-Ta-Te

OSTI Identifier:: 1675481

DOI:: https://doi.org/10.17188/1675481

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                    The Materials Project. Materials Data on TaNbTe4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1675481.

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                    The Materials Project. Materials Data on TaNbTe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1675481

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                    The Materials Project. 2019.  
"Materials Data on TaNbTe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1675481.  https://www.osti.gov/servlets/purl/1675481. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1675481,

  title        = {Materials Data on TaNbTe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TaNbTe4 is Brookite-derived structured and crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one TaNbTe4 sheet oriented in the (0, 1, 1) direction. there are three inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded in a 3-coordinate geometry to five Te2- atoms. There are a spread of Ta–Te bond distances ranging from 2.64–3.49 Å. In the second Ta3+ site, Ta3+ is bonded in a distorted hexagonal planar geometry to six Te2- atoms. There are a spread of Ta–Te bond distances ranging from 2.90–3.08 Å. In the third Ta3+ site, Ta3+ is bonded in a distorted hexagonal planar geometry to six Te2- atoms. There are a spread of Ta–Te bond distances ranging from 2.89–3.08 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 3-coordinate geometry to four Te2- atoms. There are a spread of Nb–Te bond distances ranging from 2.64–3.33 Å. In the second Nb5+ site, Nb5+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Nb–Te bond distances ranging from 2.65–3.33 Å. In the third Nb5+ site, Nb5+ is bonded in a 3-coordinate geometry to four Te2- atoms. There are a spread of Nb–Te bond distances ranging from 2.64–3.33 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to two Ta3+ and one Nb5+ atom. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to two Ta3+ and one Nb5+ atom. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta3+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to two Ta3+ and one Nb5+ atom. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to two Ta3+ and one Nb5+ atom. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to two Ta3+ and one Nb5+ atom. In the seventh Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ta3+ and two Nb5+ atoms. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ta3+ and two Nb5+ atoms. In the ninth Te2- site, Te2- is bonded in a 2-coordinate geometry to one Nb5+ and one Te2- atom. The Te–Te bond length is 2.54 Å. In the tenth Te2- site, Te2- is bonded in a 2-coordinate geometry to one Nb5+ and one Te2- atom. The Te–Te bond length is 2.54 Å. In the eleventh Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ta3+, one Nb5+, and one Te2- atom. In the twelfth Te2- site, Te2- is bonded in a 2-coordinate geometry to one Ta3+ and one Te2- atom.},

  doi          = {10.17188/1675481},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1675481

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