Materials Data on Rb(Zr3Te4)4 by Materials Project

doi:10.17188/1318235

Title: Materials Data on Rb(Zr3Te4)4 by Materials Project

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Abstract

Rb(Zr3Te4)4 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.67–4.12 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.67–4.11 Å. There are eight inequivalent Zr+2.58+ sites. In the first Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Zr–Te bond distances ranging from 2.90–3.06 Å. In the second Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Zr–Te bond distances ranging from 2.90–3.04 Å. In the third Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are amore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1006574

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; Rb(Zr3Te4)4; Rb-Te-Zr

OSTI Identifier:: 1318235

DOI:: https://doi.org/10.17188/1318235

Citation Formats


                    The Materials Project. Materials Data on Rb(Zr3Te4)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1318235.

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                    The Materials Project. Materials Data on Rb(Zr3Te4)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1318235

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                    The Materials Project. 2020.  
"Materials Data on Rb(Zr3Te4)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1318235.  https://www.osti.gov/servlets/purl/1318235. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1318235,

  title        = {Materials Data on Rb(Zr3Te4)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb(Zr3Te4)4 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.67–4.12 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.67–4.11 Å. There are eight inequivalent Zr+2.58+ sites. In the first Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Zr–Te bond distances ranging from 2.90–3.06 Å. In the second Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Zr–Te bond distances ranging from 2.90–3.04 Å. In the third Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Zr–Te bond distances ranging from 2.91–3.06 Å. In the fourth Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Zr–Te bond distances ranging from 2.90–3.10 Å. In the fifth Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Zr–Te bond distances ranging from 2.91–3.01 Å. In the sixth Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Zr–Te bond distances ranging from 2.91–3.01 Å. In the seventh Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Zr–Te bond distances ranging from 2.91–3.00 Å. In the eighth Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Zr–Te bond distances ranging from 2.91–3.00 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to one Rb1+ and four Zr+2.58+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four Zr+2.58+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to one Rb1+ and four Zr+2.58+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to two Rb1+ and four Zr+2.58+ atoms. In the fifth Te2- site, Te2- is bonded to six Zr+2.58+ atoms to form distorted face-sharing TeZr6 pentagonal pyramids. In the sixth Te2- site, Te2- is bonded to six Zr+2.58+ atoms to form distorted face-sharing TeZr6 pentagonal pyramids. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to four Zr+2.58+ atoms. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to one Rb1+ and four Zr+2.58+ atoms. In the ninth Te2- site, Te2- is bonded in a 5-coordinate geometry to one Rb1+ and four Zr+2.58+ atoms. In the tenth Te2- site, Te2- is bonded to six Zr+2.58+ atoms to form distorted face-sharing TeZr6 pentagonal pyramids. In the eleventh Te2- site, Te2- is bonded to six Zr+2.58+ atoms to form distorted face-sharing TeZr6 pentagonal pyramids. In the twelfth Te2- site, Te2- is bonded to six Zr+2.58+ atoms to form distorted face-sharing TeZr6 pentagonal pyramids.},

  doi          = {10.17188/1318235},

  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/10.17188/1318235

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