Materials Data on Nb3(CuTe3)2 by Materials Project

doi:10.17188/1282770

Title: Materials Data on Nb3(CuTe3)2 by Materials Project

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Abstract

Nb3(CuTe3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six Te2- atoms to form distorted edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.81–3.05 Å. In the second Nb+3.33+ site, Nb+3.33+ is bonded in a 5-coordinate geometry to six Te2- atoms. There are a spread of Nb–Te bond distances ranging from 2.75–3.50 Å. In the third Nb+3.33+ site, Nb+3.33+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Nb–Te bond distances ranging from 2.71–3.00 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to five Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.63–3.38 Å. In the second Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to three Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.57–3.13 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+3.33+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinatemore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-675608

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; Nb3(CuTe3)2; Cu-Nb-Te

OSTI Identifier:: 1282770

DOI:: https://doi.org/10.17188/1282770

Citation Formats


                    The Materials Project. Materials Data on Nb3(CuTe3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282770.

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                    The Materials Project. Materials Data on Nb3(CuTe3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282770

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                    The Materials Project. 2020.  
"Materials Data on Nb3(CuTe3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282770.  https://www.osti.gov/servlets/purl/1282770. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1282770,

  title        = {Materials Data on Nb3(CuTe3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nb3(CuTe3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six Te2- atoms to form distorted edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.81–3.05 Å. In the second Nb+3.33+ site, Nb+3.33+ is bonded in a 5-coordinate geometry to six Te2- atoms. There are a spread of Nb–Te bond distances ranging from 2.75–3.50 Å. In the third Nb+3.33+ site, Nb+3.33+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Nb–Te bond distances ranging from 2.71–3.00 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to five Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.63–3.38 Å. In the second Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to three Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.57–3.13 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+3.33+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+3.33+ and one Cu1+ atom. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+3.33+ and one Cu1+ atom. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Nb+3.33+ and three Cu1+ atoms. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Nb+3.33+ and two equivalent Cu1+ atoms. In the sixth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+3.33+ and one Cu1+ atom.},

  doi          = {10.17188/1282770},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1282770

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