Materials Data on BaCu2GeS4 by Materials Project

doi:10.17188/1192791

Title: Materials Data on BaCu2GeS4 by Materials Project

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Abstract

BaCu2GeS4 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.18–3.27 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with four equivalent GeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.34–2.41 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.27 Å) Ge–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+, two equivalent Cu1+, and one Ge4+ atom to form a mixture of distorted corner and edge-sharing SBa2Cu2Ge trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Cu1+, and one Ge4+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-17947

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; BaCu2GeS4; Ba-Cu-Ge-S

OSTI Identifier:: 1192791

DOI:: https://doi.org/10.17188/1192791

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                    The Materials Project. Materials Data on BaCu2GeS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192791.

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                    The Materials Project. Materials Data on BaCu2GeS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192791

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                    The Materials Project. 2020.  
"Materials Data on BaCu2GeS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192791.  https://www.osti.gov/servlets/purl/1192791. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1192791,

  title        = {Materials Data on BaCu2GeS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaCu2GeS4 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.18–3.27 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with four equivalent GeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.34–2.41 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.27 Å) Ge–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+, two equivalent Cu1+, and one Ge4+ atom to form a mixture of distorted corner and edge-sharing SBa2Cu2Ge trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Cu1+, and one Ge4+ atom.},

  doi          = {10.17188/1192791},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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