Materials Data on Cu2GeTe3 by Materials Project

doi:10.17188/1282536

Title: Materials Data on Cu2GeTe3 by Materials Project

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Abstract

Ge1Cu2Te3 is Enargite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five GeTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.56–2.58 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five GeTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are two shorter (2.56 Å) and two longer (2.57 Å) Cu–Te bond lengths. In the third Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five GeTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are one shorter (2.56 Å) and three longer (2.58 Å) Cu–Te bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five GeTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.55–2.57 Å. There are two inequivalent Ge4+ sites. In the first Ge4+more »« less

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-674953

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; Cu2GeTe3; Cu-Ge-Te

OSTI Identifier:: 1282536

DOI:: https://doi.org/10.17188/1282536

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                    The Materials Project. Materials Data on Cu2GeTe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282536.

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                    The Materials Project. Materials Data on Cu2GeTe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282536

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                    The Materials Project. 2020.  
"Materials Data on Cu2GeTe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282536.  https://www.osti.gov/servlets/purl/1282536. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1282536,

  title        = {Materials Data on Cu2GeTe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ge1Cu2Te3 is Enargite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five GeTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.56–2.58 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five GeTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are two shorter (2.56 Å) and two longer (2.57 Å) Cu–Te bond lengths. In the third Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five GeTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are one shorter (2.56 Å) and three longer (2.58 Å) Cu–Te bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five GeTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.55–2.57 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Te2- atoms to form GeTe4 tetrahedra that share corners with two equivalent GeTe4 tetrahedra and corners with ten CuTe4 tetrahedra. There are a spread of Ge–Te bond distances ranging from 2.64–2.73 Å. In the second Ge4+ site, Ge4+ is bonded to four Te2- atoms to form GeTe4 tetrahedra that share corners with two equivalent GeTe4 tetrahedra and corners with ten CuTe4 tetrahedra. There are a spread of Ge–Te bond distances ranging from 2.64–2.73 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing TeCu3Ge tetrahedra. In the second Te2- site, Te2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing TeCu3Ge tetrahedra. In the third Te2- site, Te2- is bonded to two Cu1+ and two Ge4+ atoms to form corner-sharing TeCu2Ge2 tetrahedra. In the fourth Te2- site, Te2- is bonded to two Cu1+ and two Ge4+ atoms to form corner-sharing TeCu2Ge2 tetrahedra. In the fifth Te2- site, Te2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing TeCu3Ge tetrahedra. In the sixth Te2- site, Te2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing TeCu3Ge tetrahedra.},

  doi          = {10.17188/1282536},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1282536

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