Materials Data on K(Zr3Te4)4 by Materials Project

doi:10.17188/1711299

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

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Abstract

K(Zr3Te4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal planar geometry to six Te2- atoms. There are two shorter (3.73 Å) and four longer (3.74 Å) K–Te bond lengths. There are six 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 face, edge, 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 2.91–3.01 Å. In the second Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of face, edge, 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 2.91–3.02 Å. In the third Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of face, edge, 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 2.91–3.03 Å. In the fourth Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedramore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1224116

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

OSTI Identifier:: 1711299

DOI:: https://doi.org/10.17188/1711299

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                    The Materials Project. Materials Data on K(Zr3Te4)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1711299.

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                    The Materials Project. Materials Data on K(Zr3Te4)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1711299

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                    The Materials Project. 2020.  
"Materials Data on K(Zr3Te4)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1711299.  https://www.osti.gov/servlets/purl/1711299. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1711299,

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

  author       = {The Materials Project},

  abstractNote = {K(Zr3Te4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal planar geometry to six Te2- atoms. There are two shorter (3.73 Å) and four longer (3.74 Å) K–Te bond lengths. There are six 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 face, edge, 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 2.91–3.01 Å. In the second Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of face, edge, 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 2.91–3.02 Å. In the third Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of face, edge, 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 2.91–3.03 Å. In the fourth Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of face, edge, 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 2.92–3.02 Å. In the fifth Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of face, edge, 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 2.92–3.02 Å. In the sixth Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of face, edge, 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 2.91–3.01 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Zr+2.58+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to one K1+ and four Zr+2.58+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to four Zr+2.58+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to one K1+ and four Zr+2.58+ atoms. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to one K1+ and four Zr+2.58+ atoms. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Zr+2.58+ atoms. In the seventh Te2- site, Te2- is bonded to six Zr+2.58+ atoms to form distorted face-sharing TeZr6 pentagonal pyramids. In the eighth Te2- site, Te2- is bonded to six Zr+2.58+ atoms to form distorted face-sharing TeZr6 pentagonal pyramids.},

  doi          = {10.17188/1711299},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1711299

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