Materials Data on Cu2SnSe3 by Materials Project

doi:10.17188/1677694

Title: Materials Data on Cu2SnSe3 by Materials Project

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Abstract

Cu2SnSe3 is Enargite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five SnSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.44 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five SnSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.46 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five SnSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.46 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five SnSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.45 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bondedmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1191849

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; Cu2SnSe3; Cu-Se-Sn

OSTI Identifier:: 1677694

DOI:: https://doi.org/10.17188/1677694

Citation Formats


                    The Materials Project. Materials Data on Cu2SnSe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1677694.

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                    The Materials Project. Materials Data on Cu2SnSe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1677694

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                    The Materials Project. 2020.  
"Materials Data on Cu2SnSe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1677694.  https://www.osti.gov/servlets/purl/1677694. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1677694,

  title        = {Materials Data on Cu2SnSe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu2SnSe3 is Enargite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five SnSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.44 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five SnSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.46 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five SnSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.46 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five SnSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.45 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent SnSe4 tetrahedra and corners with ten CuSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.60–2.69 Å. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent SnSe4 tetrahedra and corners with ten CuSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.60–2.70 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing SeCu3Sn tetrahedra. In the second Se2- site, Se2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing SeCu3Sn tetrahedra. In the third Se2- site, Se2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing SeCu3Sn tetrahedra. In the fourth Se2- site, Se2- is bonded to two Cu1+ and two Sn4+ atoms to form corner-sharing SeCu2Sn2 tetrahedra. In the fifth Se2- site, Se2- is bonded to two Cu1+ and two Sn4+ atoms to form corner-sharing SeCu2Sn2 tetrahedra. In the sixth Se2- site, Se2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing SeCu3Sn tetrahedra.},

  doi          = {10.17188/1677694},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1677694

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