Materials Data on Cu5Sn2Se7 by Materials Project

doi:10.17188/1724714

Title: Materials Data on Cu5Sn2Se7 by Materials Project

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Abstract

Cu5Sn2Se7 is Enargite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Cu+1.20+ sites. In the first Cu+1.20+ site, Cu+1.20+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Cu–Se bond lengths are 2.42 Å. In the second Cu+1.20+ site, Cu+1.20+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five equivalent SnSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.43 Å. In the third Cu+1.20+ site, Cu+1.20+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.43 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one SnSe4 tetrahedra and corners with eleven CuSe4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.68 Å) Sn–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cu+1.20+ andmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1103757

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; Cu5Sn2Se7; Cu-Se-Sn

OSTI Identifier:: 1724714

DOI:: https://doi.org/10.17188/1724714

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                    The Materials Project. Materials Data on Cu5Sn2Se7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1724714.

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                    The Materials Project. Materials Data on Cu5Sn2Se7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1724714

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                    The Materials Project. 2020.  
"Materials Data on Cu5Sn2Se7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1724714.  https://www.osti.gov/servlets/purl/1724714. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1724714,

  title        = {Materials Data on Cu5Sn2Se7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu5Sn2Se7 is Enargite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Cu+1.20+ sites. In the first Cu+1.20+ site, Cu+1.20+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Cu–Se bond lengths are 2.42 Å. In the second Cu+1.20+ site, Cu+1.20+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five equivalent SnSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.43 Å. In the third Cu+1.20+ site, Cu+1.20+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.43 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one SnSe4 tetrahedra and corners with eleven CuSe4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.68 Å) Sn–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cu+1.20+ and one Sn4+ atom to form corner-sharing SeCu3Sn tetrahedra. In the second Se2- site, Se2- is bonded to two equivalent Cu+1.20+ and two equivalent Sn4+ atoms to form corner-sharing SeCu2Sn2 tetrahedra. In the third Se2- site, Se2- is bonded to three Cu+1.20+ and one Sn4+ atom to form corner-sharing SeCu3Sn tetrahedra. In the fourth Se2- site, Se2- is bonded to three Cu+1.20+ and one Sn4+ atom to form corner-sharing SeCu3Sn tetrahedra.},

  doi          = {10.17188/1724714},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1724714

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