Materials Data on KZrCuTe3 by Materials Project

doi:10.17188/1652201

Title: Materials Data on KZrCuTe3 by Materials Project

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Abstract

KCuZrTe3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of K–Te bond distances ranging from 3.59–3.98 Å. Zr4+ is bonded to six Te2- atoms to form ZrTe6 octahedra that share corners with two equivalent ZrTe6 octahedra, edges with two equivalent ZrTe6 octahedra, and edges with four equivalent CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Zr–Te bond distances ranging from 2.82–3.14 Å. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with two equivalent CuTe4 tetrahedra and edges with four equivalent ZrTe6 octahedra. There are a spread of Cu–Te bond distances ranging from 2.59–2.68 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent Zr4+, and one Cu1+ atom. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent Zr4+, and one Cu1+ atom. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Zr4+, and two equivalent Cu1+ atoms.

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1223366

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; KZrCuTe3; Cu-K-Te-Zr

OSTI Identifier:: 1652201

DOI:: https://doi.org/10.17188/1652201

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                    The Materials Project. Materials Data on KZrCuTe3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1652201.

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                    The Materials Project. Materials Data on KZrCuTe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1652201

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                    The Materials Project. 2019.  
"Materials Data on KZrCuTe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1652201.  https://www.osti.gov/servlets/purl/1652201. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1652201,

  title        = {Materials Data on KZrCuTe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KCuZrTe3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of K–Te bond distances ranging from 3.59–3.98 Å. Zr4+ is bonded to six Te2- atoms to form ZrTe6 octahedra that share corners with two equivalent ZrTe6 octahedra, edges with two equivalent ZrTe6 octahedra, and edges with four equivalent CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Zr–Te bond distances ranging from 2.82–3.14 Å. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with two equivalent CuTe4 tetrahedra and edges with four equivalent ZrTe6 octahedra. There are a spread of Cu–Te bond distances ranging from 2.59–2.68 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent Zr4+, and one Cu1+ atom. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent Zr4+, and one Cu1+ atom. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Zr4+, and two equivalent Cu1+ atoms.},

  doi          = {10.17188/1652201},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1652201

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