Materials Data on KCu3Te2 by Materials Project

doi:10.17188/1265188

Title: Materials Data on KCu3Te2 by Materials Project

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Abstract

KCu3Te2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to seven Te2- atoms to form a mixture of distorted edge and face-sharing KTe7 pentagonal bipyramids. There are a spread of K–Te bond distances ranging from 3.52–3.62 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to one Cu1+ and four Te2- atoms. The Cu–Cu bond length is 2.49 Å. There are a spread of Cu–Te bond distances ranging from 2.57–2.92 Å. In the second Cu1+ site, Cu1+ is bonded in a 1-coordinate geometry to one Cu1+ and four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.58–2.86 Å. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Te2- atoms. All Cu–Te bond lengths are 2.58 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 9-coordinate geometry to three equivalent K1+ and six Cu1+ atoms. In the second Te2- site, Te2- is bonded in a 9-coordinate geometry to four equivalent K1+ and five Cu1+ atoms.

Authors:: The Materials Project

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

Other Number(s):: mp-541622

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; KCu3Te2; Cu-K-Te

OSTI Identifier:: 1265188

DOI:: https://doi.org/10.17188/1265188

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                    The Materials Project. Materials Data on KCu3Te2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1265188.

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                    The Materials Project. Materials Data on KCu3Te2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1265188

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                    The Materials Project. 2020.  
"Materials Data on KCu3Te2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1265188.  https://www.osti.gov/servlets/purl/1265188. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1265188,

  title        = {Materials Data on KCu3Te2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KCu3Te2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to seven Te2- atoms to form a mixture of distorted edge and face-sharing KTe7 pentagonal bipyramids. There are a spread of K–Te bond distances ranging from 3.52–3.62 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to one Cu1+ and four Te2- atoms. The Cu–Cu bond length is 2.49 Å. There are a spread of Cu–Te bond distances ranging from 2.57–2.92 Å. In the second Cu1+ site, Cu1+ is bonded in a 1-coordinate geometry to one Cu1+ and four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.58–2.86 Å. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Te2- atoms. All Cu–Te bond lengths are 2.58 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 9-coordinate geometry to three equivalent K1+ and six Cu1+ atoms. In the second Te2- site, Te2- is bonded in a 9-coordinate geometry to four equivalent K1+ and five Cu1+ atoms.},

  doi          = {10.17188/1265188},

  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/10.17188/1265188

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