Materials Data on Rb4Zr3Te16 by Materials Project

doi:10.17188/1266331

Title: Materials Data on Rb4Zr3Te16 by Materials Project

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Abstract

Rb4Zr3Te16 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve Te+0.88- atoms. There are a spread of Rb–Te bond distances ranging from 3.91–4.46 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to ten Te+0.88- atoms. There are a spread of Rb–Te bond distances ranging from 3.68–4.40 Å. There are two inequivalent Zr+3.33+ sites. In the first Zr+3.33+ site, Zr+3.33+ is bonded in a 8-coordinate geometry to eight Te+0.88- atoms. There are a spread of Zr–Te bond distances ranging from 2.92–3.14 Å. In the second Zr+3.33+ site, Zr+3.33+ is bonded in a distorted hexagonal bipyramidal geometry to eight Te+0.88- atoms. There are a spread of Zr–Te bond distances ranging from 2.96–3.03 Å. There are eight inequivalent Te+0.88- sites. In the first Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to three Rb1+, one Zr+3.33+, and one Te+0.88- atom. The Te–Te bond length is 2.99 Å. In the second Te+0.88- site, Te+0.88- is bonded in a distorted L-shaped geometry to two equivalent Rb1+ and two Zr+3.33+ atoms. In the third Te+0.88- site, Te+0.88- ismore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-541953

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; Rb4Zr3Te16; Rb-Te-Zr

OSTI Identifier:: 1266331

DOI:: https://doi.org/10.17188/1266331

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                    The Materials Project. Materials Data on Rb4Zr3Te16 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1266331.

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                    The Materials Project. Materials Data on Rb4Zr3Te16 by Materials Project.  United States.  doi:https://doi.org/10.17188/1266331

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                    The Materials Project. 2020.  
"Materials Data on Rb4Zr3Te16 by Materials Project".  United States.  doi:https://doi.org/10.17188/1266331.  https://www.osti.gov/servlets/purl/1266331. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1266331,

  title        = {Materials Data on Rb4Zr3Te16 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb4Zr3Te16 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve Te+0.88- atoms. There are a spread of Rb–Te bond distances ranging from 3.91–4.46 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to ten Te+0.88- atoms. There are a spread of Rb–Te bond distances ranging from 3.68–4.40 Å. There are two inequivalent Zr+3.33+ sites. In the first Zr+3.33+ site, Zr+3.33+ is bonded in a 8-coordinate geometry to eight Te+0.88- atoms. There are a spread of Zr–Te bond distances ranging from 2.92–3.14 Å. In the second Zr+3.33+ site, Zr+3.33+ is bonded in a distorted hexagonal bipyramidal geometry to eight Te+0.88- atoms. There are a spread of Zr–Te bond distances ranging from 2.96–3.03 Å. There are eight inequivalent Te+0.88- sites. In the first Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to three Rb1+, one Zr+3.33+, and one Te+0.88- atom. The Te–Te bond length is 2.99 Å. In the second Te+0.88- site, Te+0.88- is bonded in a distorted L-shaped geometry to two equivalent Rb1+ and two Zr+3.33+ atoms. In the third Te+0.88- site, Te+0.88- is bonded in a 3-coordinate geometry to three Rb1+, one Zr+3.33+, and one Te+0.88- atom. The Te–Te bond length is 2.99 Å. In the fourth Te+0.88- site, Te+0.88- is bonded in a 2-coordinate geometry to three Rb1+ and two Zr+3.33+ atoms. In the fifth Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to four Rb1+ and one Zr+3.33+ atom. In the sixth Te+0.88- site, Te+0.88- is bonded in a 2-coordinate geometry to two equivalent Rb1+, two equivalent Zr+3.33+, and one Te+0.88- atom. The Te–Te bond length is 2.82 Å. In the seventh Te+0.88- site, Te+0.88- is bonded in a 3-coordinate geometry to three Rb1+, one Zr+3.33+, and one Te+0.88- atom. In the eighth Te+0.88- site, Te+0.88- is bonded in a 6-coordinate geometry to two Rb1+, two Zr+3.33+, and two Te+0.88- atoms.},

  doi          = {10.17188/1266331},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1266331

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