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Title: Materials Data on Cu27Se20 by Materials Project

Abstract

Cu27Se20 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are twenty-five inequivalent Cu+1.48+ sites. In the first Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are one shorter (2.42 Å) and three longer (2.50 Å) Cu–Se bond lengths. In the second Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are one shorter (2.37 Å) and three longer (2.45 Å) Cu–Se bond lengths. In the third Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are one shorter (2.44 Å) and three longer (2.50 Å) Cu–Se bond lengths. In the fourth Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are three shorter (2.45 Å) and one longer (2.57 Å) Cu–Se bond lengths. In the fifth Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.45 Å) Cu–Se bond lengths. In themore » sixth Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are three shorter (2.46 Å) and one longer (2.56 Å) Cu–Se bond lengths. In the seventh Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are three shorter (2.43 Å) and one longer (2.46 Å) Cu–Se bond lengths. In the eighth Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are one shorter (2.44 Å) and three longer (2.46 Å) Cu–Se bond lengths. In the ninth Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are one shorter (2.44 Å) and three longer (2.46 Å) Cu–Se bond lengths. In the tenth Cu+1.48+ site, Cu+1.48+ is bonded to four equivalent Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are one shorter (2.44 Å) and three longer (2.46 Å) Cu–Se bond lengths. In the eleventh Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.45 Å. In the twelfth Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are one shorter (2.42 Å) and three longer (2.50 Å) Cu–Se bond lengths. In the thirteenth Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are three shorter (2.44 Å) and one longer (2.45 Å) Cu–Se bond lengths. In the fourteenth Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.48 Å) Cu–Se bond lengths. In the fifteenth Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are three shorter (2.45 Å) and one longer (2.56 Å) Cu–Se bond lengths. In the sixteenth Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are one shorter (2.42 Å) and three longer (2.50 Å) Cu–Se bond lengths. In the seventeenth Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.45 Å) Cu–Se bond lengths. In the eighteenth Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are three shorter (2.45 Å) and one longer (2.57 Å) Cu–Se bond lengths. In the nineteenth Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are one shorter (2.47 Å) and three longer (2.48 Å) Cu–Se bond lengths. In the twentieth Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.45 Å) Cu–Se bond lengths. In the twenty-first Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are one shorter (2.45 Å) and three longer (2.46 Å) Cu–Se bond lengths. In the twenty-second Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are one shorter (2.40 Å) and three longer (2.48 Å) Cu–Se bond lengths. In the twenty-third Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are one shorter (2.44 Å) and three longer (2.49 Å) Cu–Se bond lengths. In the twenty-fourth Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are one shorter (2.44 Å) and three longer (2.46 Å) Cu–Se bond lengths. In the twenty-fifth Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are three shorter (2.42 Å) and one longer (2.57 Å) Cu–Se bond lengths. There are eighteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted pentagonal planar geometry to five Cu+1.48+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.48+ atoms. In the third Se2- site, Se2- is bonded in a distorted pentagonal planar geometry to five Cu+1.48+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.48+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted pentagonal planar geometry to five Cu+1.48+ atoms. In the sixth Se2- site, Se2- is bonded to four Cu+1.48+ atoms to form corner-sharing SeCu4 tetrahedra. In the seventh Se2- site, Se2- is bonded to four Cu+1.48+ atoms to form corner-sharing SeCu4 tetrahedra. In the eighth Se2- site, Se2- is bonded to four Cu+1.48+ atoms to form corner-sharing SeCu4 tetrahedra. In the ninth Se2- site, Se2- is bonded to four Cu+1.48+ atoms to form corner-sharing SeCu4 tetrahedra. All Se–Cu bond lengths are 2.46 Å. In the tenth Se2- site, Se2- is bonded to four Cu+1.48+ atoms to form corner-sharing SeCu4 tetrahedra. In the eleventh Se2- site, Se2- is bonded to four Cu+1.48+ atoms to form corner-sharing SeCu4 tetrahedra. In the twelfth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.48+ atoms. In the thirteenth Se2- site, Se2- is bonded in a distorted pentagonal planar geometry to five Cu+1.48+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.48+ atoms. In the fifteenth Se2- site, Se2- is bonded in a distorted pentagonal planar geometry to five Cu+1.48+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.48+ atoms. In the seventeenth Se2- site, Se2- is bonded in a body-centered cubic geometry to eight Cu+1.48+ atoms. In the eighteenth Se2- site, Se2- is bonded in a body-centered cubic geometry to eight Cu+1.48+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-684606
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; Cu27Se20; Cu-Se
OSTI Identifier:
1283930
DOI:
https://doi.org/10.17188/1283930

Citation Formats

The Materials Project. Materials Data on Cu27Se20 by Materials Project. United States: N. p., 2013. Web. doi:10.17188/1283930.
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The Materials Project. Materials Data on Cu27Se20 by Materials Project. United States. doi:https://doi.org/10.17188/1283930
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The Materials Project. 2013. "Materials Data on Cu27Se20 by Materials Project". United States. doi:https://doi.org/10.17188/1283930. https://www.osti.gov/servlets/purl/1283930. Pub date:Thu Oct 17 00:00:00 EDT 2013
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@article{osti_1283930,
title = {Materials Data on Cu27Se20 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu27Se20 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are twenty-five inequivalent Cu+1.48+ sites. In the first Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are one shorter (2.42 Å) and three longer (2.50 Å) Cu–Se bond lengths. In the second Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are one shorter (2.37 Å) and three longer (2.45 Å) Cu–Se bond lengths. In the third Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are one shorter (2.44 Å) and three longer (2.50 Å) Cu–Se bond lengths. In the fourth Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are three shorter (2.45 Å) and one longer (2.57 Å) Cu–Se bond lengths. In the fifth Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.45 Å) Cu–Se bond lengths. In the sixth Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are three shorter (2.46 Å) and one longer (2.56 Å) Cu–Se bond lengths. In the seventh Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are three shorter (2.43 Å) and one longer (2.46 Å) Cu–Se bond lengths. In the eighth Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are one shorter (2.44 Å) and three longer (2.46 Å) Cu–Se bond lengths. In the ninth Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are one shorter (2.44 Å) and three longer (2.46 Å) Cu–Se bond lengths. In the tenth Cu+1.48+ site, Cu+1.48+ is bonded to four equivalent Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are one shorter (2.44 Å) and three longer (2.46 Å) Cu–Se bond lengths. In the eleventh Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.45 Å. In the twelfth Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are one shorter (2.42 Å) and three longer (2.50 Å) Cu–Se bond lengths. In the thirteenth Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are three shorter (2.44 Å) and one longer (2.45 Å) Cu–Se bond lengths. In the fourteenth Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.48 Å) Cu–Se bond lengths. In the fifteenth Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are three shorter (2.45 Å) and one longer (2.56 Å) Cu–Se bond lengths. In the sixteenth Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are one shorter (2.42 Å) and three longer (2.50 Å) Cu–Se bond lengths. In the seventeenth Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.45 Å) Cu–Se bond lengths. In the eighteenth Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are three shorter (2.45 Å) and one longer (2.57 Å) Cu–Se bond lengths. In the nineteenth Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are one shorter (2.47 Å) and three longer (2.48 Å) Cu–Se bond lengths. In the twentieth Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.45 Å) Cu–Se bond lengths. In the twenty-first Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are one shorter (2.45 Å) and three longer (2.46 Å) Cu–Se bond lengths. In the twenty-second Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are one shorter (2.40 Å) and three longer (2.48 Å) Cu–Se bond lengths. In the twenty-third Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are one shorter (2.44 Å) and three longer (2.49 Å) Cu–Se bond lengths. In the twenty-fourth Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are one shorter (2.44 Å) and three longer (2.46 Å) Cu–Se bond lengths. In the twenty-fifth Cu+1.48+ site, Cu+1.48+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are three shorter (2.42 Å) and one longer (2.57 Å) Cu–Se bond lengths. There are eighteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted pentagonal planar geometry to five Cu+1.48+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.48+ atoms. In the third Se2- site, Se2- is bonded in a distorted pentagonal planar geometry to five Cu+1.48+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.48+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted pentagonal planar geometry to five Cu+1.48+ atoms. In the sixth Se2- site, Se2- is bonded to four Cu+1.48+ atoms to form corner-sharing SeCu4 tetrahedra. In the seventh Se2- site, Se2- is bonded to four Cu+1.48+ atoms to form corner-sharing SeCu4 tetrahedra. In the eighth Se2- site, Se2- is bonded to four Cu+1.48+ atoms to form corner-sharing SeCu4 tetrahedra. In the ninth Se2- site, Se2- is bonded to four Cu+1.48+ atoms to form corner-sharing SeCu4 tetrahedra. All Se–Cu bond lengths are 2.46 Å. In the tenth Se2- site, Se2- is bonded to four Cu+1.48+ atoms to form corner-sharing SeCu4 tetrahedra. In the eleventh Se2- site, Se2- is bonded to four Cu+1.48+ atoms to form corner-sharing SeCu4 tetrahedra. In the twelfth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.48+ atoms. In the thirteenth Se2- site, Se2- is bonded in a distorted pentagonal planar geometry to five Cu+1.48+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.48+ atoms. In the fifteenth Se2- site, Se2- is bonded in a distorted pentagonal planar geometry to five Cu+1.48+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.48+ atoms. In the seventeenth Se2- site, Se2- is bonded in a body-centered cubic geometry to eight Cu+1.48+ atoms. In the eighteenth Se2- site, Se2- is bonded in a body-centered cubic geometry to eight Cu+1.48+ atoms.},
doi = {10.17188/1283930},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Oct 17 00:00:00 EDT 2013},
month = {Thu Oct 17 00:00:00 EDT 2013}
}
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DOI: https://doi.org/10.17188/1283930
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