U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cu7As6Se13 by Materials Project
Abstract
Cu7As6Se13 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Cu+1.71+ sites. In the first Cu+1.71+ site, Cu+1.71+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five CuSe4 tetrahedra and corners with three equivalent AsSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.41–2.49 Å. In the second Cu+1.71+ site, Cu+1.71+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five CuSe4 tetrahedra and corners with three equivalent AsSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.40–2.47 Å. In the third Cu+1.71+ site, Cu+1.71+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are one shorter (2.48 Å) and three longer (2.52 Å) Cu–Se bond lengths. There are two inequivalent As+2.33+ sites. In the first As+2.33+ site, As+2.33+ is bonded to four Se2- atoms to form distorted AsSe4 trigonal pyramids that share corners with six CuSe4 tetrahedra and corners with two equivalent AsSe4 trigonal pyramids. There are a spread of As–Se bond distances ranging from 2.41–3.05 Å. In the second As+2.33+ site, As+2.33+ is bonded in a distorted trigonal non-coplanar geometrymore »
- Publication Date:
- Other Number(s):
- mp-540665
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; As-Cu-Se; Cu7As6Se13; crystal structure
- OSTI Identifier:
- 1264659
- DOI:
- https://doi.org/10.17188/1264659
Citation Formats
Materials Data on Cu7As6Se13 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1264659.
Materials Data on Cu7As6Se13 by Materials Project. United States. doi:https://doi.org/10.17188/1264659
2020.
"Materials Data on Cu7As6Se13 by Materials Project". United States. doi:https://doi.org/10.17188/1264659. https://www.osti.gov/servlets/purl/1264659. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1264659,
title = {Materials Data on Cu7As6Se13 by Materials Project},
abstractNote = {Cu7As6Se13 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Cu+1.71+ sites. In the first Cu+1.71+ site, Cu+1.71+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five CuSe4 tetrahedra and corners with three equivalent AsSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.41–2.49 Å. In the second Cu+1.71+ site, Cu+1.71+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five CuSe4 tetrahedra and corners with three equivalent AsSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.40–2.47 Å. In the third Cu+1.71+ site, Cu+1.71+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are one shorter (2.48 Å) and three longer (2.52 Å) Cu–Se bond lengths. There are two inequivalent As+2.33+ sites. In the first As+2.33+ site, As+2.33+ is bonded to four Se2- atoms to form distorted AsSe4 trigonal pyramids that share corners with six CuSe4 tetrahedra and corners with two equivalent AsSe4 trigonal pyramids. There are a spread of As–Se bond distances ranging from 2.41–3.05 Å. In the second As+2.33+ site, As+2.33+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.44–2.51 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Cu+1.71+ and two equivalent As+2.33+ atoms to form distorted corner-sharing SeCu2As2 tetrahedra. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Cu+1.71+ and two As+2.33+ atoms. In the third Se2- site, Se2- is bonded to three Cu+1.71+ and one As+2.33+ atom to form distorted corner-sharing SeCu3As tetrahedra. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Cu+1.71+ and two As+2.33+ atoms. In the fifth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cu+1.71+ atoms.},
doi = {10.17188/1264659},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}