U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Tl5(Cu7Se5)2 by Materials Project
Abstract
Tl5Cu14Se10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are seven inequivalent Cu+1.07+ sites. In the first Cu+1.07+ site, Cu+1.07+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.47 Å) and one longer (2.49 Å) Cu–Se bond lengths. In the second Cu+1.07+ site, Cu+1.07+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.47 Å) and one longer (2.51 Å) Cu–Se bond lengths. In the third Cu+1.07+ site, Cu+1.07+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.38 Å) and two longer (2.51 Å) Cu–Se bond lengths. In the fourth Cu+1.07+ site, Cu+1.07+ is bonded to four Se2- atoms to form a mixture of distorted corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.69 Å. In the fifth Cu+1.07+ site, Cu+1.07+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.40–2.76 Å. In the sixth Cu+1.07+ site, Cu+1.07+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are amore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-28656
- 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; Tl5(Cu7Se5)2; Cu-Se-Tl
- OSTI Identifier:
- 1202737
- DOI:
- https://doi.org/10.17188/1202737
Citation Formats
The Materials Project. Materials Data on Tl5(Cu7Se5)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1202737.
The Materials Project. Materials Data on Tl5(Cu7Se5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1202737
The Materials Project. 2020.
"Materials Data on Tl5(Cu7Se5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1202737. https://www.osti.gov/servlets/purl/1202737. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1202737,
title = {Materials Data on Tl5(Cu7Se5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Tl5Cu14Se10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are seven inequivalent Cu+1.07+ sites. In the first Cu+1.07+ site, Cu+1.07+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.47 Å) and one longer (2.49 Å) Cu–Se bond lengths. In the second Cu+1.07+ site, Cu+1.07+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.47 Å) and one longer (2.51 Å) Cu–Se bond lengths. In the third Cu+1.07+ site, Cu+1.07+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.38 Å) and two longer (2.51 Å) Cu–Se bond lengths. In the fourth Cu+1.07+ site, Cu+1.07+ is bonded to four Se2- atoms to form a mixture of distorted corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.69 Å. In the fifth Cu+1.07+ site, Cu+1.07+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.40–2.76 Å. In the sixth Cu+1.07+ site, Cu+1.07+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.48–2.58 Å. In the seventh Cu+1.07+ site, Cu+1.07+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are one shorter (2.40 Å) and two longer (2.54 Å) Cu–Se bond lengths. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.27–3.73 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.34–3.57 Å. In the third Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are four shorter (3.37 Å) and four longer (3.47 Å) Tl–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to four Cu+1.07+ and four equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to six Cu+1.07+ and three Tl1+ atoms. In the third Se2- site, Se2- is bonded in a 8-coordinate geometry to four Cu+1.07+ and four Tl1+ atoms. In the fourth Se2- site, Se2- is bonded in a 9-coordinate geometry to six Cu+1.07+ and three Tl1+ atoms. In the fifth Se2- site, Se2- is bonded in a 8-coordinate geometry to four Cu+1.07+ and four Tl1+ atoms.},
doi = {10.17188/1202737},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 23 00:00:00 EDT 2020},
month = {Thu Jul 23 00:00:00 EDT 2020}
}