Materials Data on Cu3SbS4 by Materials Project

doi:10.17188/1197402

Title: Materials Data on Cu3SbS4 by Materials Project

Abstract

Cu3SbS4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent SbS4 tetrahedra and corners with eight CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.31 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent SbS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.31 Å) Cu–S bond lengths. Sb5+ is bonded to four S2- atoms to form SbS4 tetrahedra that share corners with twelve CuS4 tetrahedra. There are one shorter (2.46 Å) and three longer (2.47 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu1+ and one Sb5+ atom to form corner-sharing SCu3Sb tetrahedra. In the second S2- site, S2- is bonded to three Cu1+ and one Sb5+ atom to form corner-sharing SCu3Sb tetrahedra. In the third S2- site, S2- is bonded to three Cu1+ and onemore »« less

Publication Date:: 2020-07-14

Other Number(s):: mp-22171

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Cu3SbS4; Cu-S-Sb

OSTI Identifier:: 1197402

DOI:: 10.17188/1197402

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                    The Materials Project. Materials Data on Cu3SbS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1197402.

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                    The Materials Project. Materials Data on Cu3SbS4 by Materials Project.  United States.  doi:10.17188/1197402.

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                    The Materials Project. 2020.  
"Materials Data on Cu3SbS4 by Materials Project".  United States.  doi:10.17188/1197402.  https://www.osti.gov/servlets/purl/1197402. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1197402,

  title        = {Materials Data on Cu3SbS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu3SbS4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent SbS4 tetrahedra and corners with eight CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.31 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent SbS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.31 Å) Cu–S bond lengths. Sb5+ is bonded to four S2- atoms to form SbS4 tetrahedra that share corners with twelve CuS4 tetrahedra. There are one shorter (2.46 Å) and three longer (2.47 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu1+ and one Sb5+ atom to form corner-sharing SCu3Sb tetrahedra. In the second S2- site, S2- is bonded to three Cu1+ and one Sb5+ atom to form corner-sharing SCu3Sb tetrahedra. In the third S2- site, S2- is bonded to three Cu1+ and one Sb5+ atom to form corner-sharing SCu3Sb tetrahedra.},

  doi          = {10.17188/1197402},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Materials Data on Cu3SbS4 by Materials Project

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)