Materials Data on Nb12Tl(Te3As)4 by Materials Project

doi:10.17188/1652095

Title: Materials Data on Nb12Tl(Te3As)4 by Materials Project

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Abstract

Nb12Tl(AsTe3)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Nb+2.92+ sites. In the first Nb+2.92+ site, Nb+2.92+ is bonded to two equivalent As3- and four Te2- atoms to form a mixture of corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.75–2.95 Å. In the second Nb+2.92+ site, Nb+2.92+ is bonded to two equivalent As3- and four Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.77–2.97 Å. In the third Nb+2.92+ site, Nb+2.92+ is bonded to two equivalent As3- and four Te2- atoms to form a mixture of corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.75–2.95 Å. In the fourth Nb+2.92+ site, Nb+2.92+ is bonded to two equivalent As3- and four Te2- atoms to form amore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1220812

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; Nb12Tl(Te3As)4; As-Nb-Te-Tl

OSTI Identifier:: 1652095

DOI:: https://doi.org/10.17188/1652095

Citation Formats


                    The Materials Project. Materials Data on Nb12Tl(Te3As)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1652095.

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                    The Materials Project. Materials Data on Nb12Tl(Te3As)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1652095

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                    The Materials Project. 2020.  
"Materials Data on Nb12Tl(Te3As)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1652095.  https://www.osti.gov/servlets/purl/1652095. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1652095,

  title        = {Materials Data on Nb12Tl(Te3As)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nb12Tl(AsTe3)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Nb+2.92+ sites. In the first Nb+2.92+ site, Nb+2.92+ is bonded to two equivalent As3- and four Te2- atoms to form a mixture of corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.75–2.95 Å. In the second Nb+2.92+ site, Nb+2.92+ is bonded to two equivalent As3- and four Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.77–2.97 Å. In the third Nb+2.92+ site, Nb+2.92+ is bonded to two equivalent As3- and four Te2- atoms to form a mixture of corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.75–2.95 Å. In the fourth Nb+2.92+ site, Nb+2.92+ is bonded to two equivalent As3- and four Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.77–2.98 Å. In the fifth Nb+2.92+ site, Nb+2.92+ is bonded to two equivalent As3- and four Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.77–2.97 Å. In the sixth Nb+2.92+ site, Nb+2.92+ is bonded to two equivalent As3- and four Te2- atoms to form a mixture of corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.75–2.95 Å. In the seventh Nb+2.92+ site, Nb+2.92+ is bonded to two As3- and four Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.77–2.98 Å. In the eighth Nb+2.92+ site, Nb+2.92+ is bonded to two As3- and four Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.77–2.98 Å. In the ninth Nb+2.92+ site, Nb+2.92+ is bonded to two As3- and four Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.77–2.98 Å. Tl1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.28–3.71 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded to six Nb+2.92+ atoms to form distorted face-sharing AsNb6 pentagonal pyramids. In the second As3- site, As3- is bonded to six Nb+2.92+ atoms to form distorted face-sharing AsNb6 pentagonal pyramids. In the third As3- site, As3- is bonded to six Nb+2.92+ atoms to form distorted face-sharing AsNb6 pentagonal pyramids. There are nine inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.92+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.92+ and one Tl1+ atom. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.92+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.92+ and one Tl1+ atom. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.92+ and one Tl1+ atom. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.92+ atoms. In the seventh Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.92+ and one Tl1+ atom. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.92+ and one Tl1+ atom. In the ninth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.92+ and one Tl1+ atom.},

  doi          = {10.17188/1652095},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1652095

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