Materials Data on K2ZrTe3 by Materials Project

doi:10.17188/1204050

Title: Materials Data on K2ZrTe3 by Materials Project

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Abstract

K2ZrTe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of K–Te bond distances ranging from 3.57–4.20 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of K–Te bond distances ranging from 3.45–3.92 Å. Zr4+ is bonded to six Te2- atoms to form face-sharing ZrTe6 octahedra. There are a spread of Zr–Te bond distances ranging from 2.85–3.05 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four K1+ and two equivalent Zr4+ atoms to form a mixture of distorted corner and edge-sharing TeK4Zr2 pentagonal pyramids. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to four K1+ and two equivalent Zr4+ atoms. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to five K1+ and two equivalent Zr4+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-29602

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; K2ZrTe3; K-Te-Zr

OSTI Identifier:: 1204050

DOI:: https://doi.org/10.17188/1204050

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                    The Materials Project. Materials Data on K2ZrTe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204050.

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                    The Materials Project. Materials Data on K2ZrTe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204050

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                    The Materials Project. 2020.  
"Materials Data on K2ZrTe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204050.  https://www.osti.gov/servlets/purl/1204050. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1204050,

  title        = {Materials Data on K2ZrTe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2ZrTe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of K–Te bond distances ranging from 3.57–4.20 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of K–Te bond distances ranging from 3.45–3.92 Å. Zr4+ is bonded to six Te2- atoms to form face-sharing ZrTe6 octahedra. There are a spread of Zr–Te bond distances ranging from 2.85–3.05 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four K1+ and two equivalent Zr4+ atoms to form a mixture of distorted corner and edge-sharing TeK4Zr2 pentagonal pyramids. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to four K1+ and two equivalent Zr4+ atoms. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to five K1+ and two equivalent Zr4+ atoms.},

  doi          = {10.17188/1204050},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1204050

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