Materials Data on Cu7Te4 by Materials Project

doi:10.17188/1278252

Title: Materials Data on Cu7Te4 by Materials Project

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Abstract

Cu7Te4 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Cu+1.14+ sites. In the first Cu+1.14+ site, Cu+1.14+ is bonded in a distorted trigonal planar geometry to three equivalent Te2- atoms. All Cu–Te bond lengths are 2.49 Å. In the second Cu+1.14+ site, Cu+1.14+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are three shorter (2.82 Å) and three longer (3.07 Å) Cu–Te bond lengths. In the third Cu+1.14+ site, Cu+1.14+ is bonded to five Te2- atoms to form distorted CuTe5 trigonal bipyramids that share corners with two equivalent CuTe5 trigonal bipyramids, corners with four equivalent CuTe4 trigonal pyramids, edges with two equivalent CuTe5 trigonal bipyramids, and a faceface with one CuTe4 trigonal pyramid. There are a spread of Cu–Te bond distances ranging from 2.73–2.80 Å. In the fourth Cu+1.14+ site, Cu+1.14+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.80–2.89 Å. In the fifth Cu+1.14+ site, Cu+1.14+ is bonded to four Te2- atoms to form distorted CuTe4 trigonal pyramids that share corners with four equivalent CuTe5 trigonal bipyramids, corners with two equivalent CuTe4 trigonal pyramids, edges with twomore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-624307

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; Cu7Te4; Cu-Te

OSTI Identifier:: 1278252

DOI:: https://doi.org/10.17188/1278252

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                    The Materials Project. Materials Data on Cu7Te4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1278252.

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                    The Materials Project. Materials Data on Cu7Te4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1278252

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                    The Materials Project. 2020.  
"Materials Data on Cu7Te4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1278252.  https://www.osti.gov/servlets/purl/1278252. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1278252,

  title        = {Materials Data on Cu7Te4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu7Te4 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Cu+1.14+ sites. In the first Cu+1.14+ site, Cu+1.14+ is bonded in a distorted trigonal planar geometry to three equivalent Te2- atoms. All Cu–Te bond lengths are 2.49 Å. In the second Cu+1.14+ site, Cu+1.14+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are three shorter (2.82 Å) and three longer (3.07 Å) Cu–Te bond lengths. In the third Cu+1.14+ site, Cu+1.14+ is bonded to five Te2- atoms to form distorted CuTe5 trigonal bipyramids that share corners with two equivalent CuTe5 trigonal bipyramids, corners with four equivalent CuTe4 trigonal pyramids, edges with two equivalent CuTe5 trigonal bipyramids, and a faceface with one CuTe4 trigonal pyramid. There are a spread of Cu–Te bond distances ranging from 2.73–2.80 Å. In the fourth Cu+1.14+ site, Cu+1.14+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.80–2.89 Å. In the fifth Cu+1.14+ site, Cu+1.14+ is bonded to four Te2- atoms to form distorted CuTe4 trigonal pyramids that share corners with four equivalent CuTe5 trigonal bipyramids, corners with two equivalent CuTe4 trigonal pyramids, edges with two equivalent CuTe4 trigonal pyramids, and a faceface with one CuTe5 trigonal bipyramid. There are a spread of Cu–Te bond distances ranging from 2.59–3.08 Å. In the sixth Cu+1.14+ site, Cu+1.14+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.76–3.02 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cu+1.14+ atoms. In the second Te2- site, Te2- is bonded in a 9-coordinate geometry to nine Cu+1.14+ atoms. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Cu+1.14+ atoms. In the fourth Te2- site, Te2- is bonded in a 9-coordinate geometry to nine Cu+1.14+ atoms.},

  doi          = {10.17188/1278252},

  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/10.17188/1278252

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