U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TlCu7Se4 by Materials Project
Abstract
TlCu7Se4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.43–2.65 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.76 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.44–2.63 Å. In the fourth Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.38–2.59 Å. In the fifth Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.46–2.77 Å. In the sixth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.41–2.71 Å. In the seventh Cu1+ site, Cu1+ is bondedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1100994
- 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; TlCu7Se4; Cu-Se-Tl
- OSTI Identifier:
- 1675805
- DOI:
- https://doi.org/10.17188/1675805
Citation Formats
The Materials Project. Materials Data on TlCu7Se4 by Materials Project. United States: N. p., 2018.
Web. doi:10.17188/1675805.
The Materials Project. Materials Data on TlCu7Se4 by Materials Project. United States. doi:https://doi.org/10.17188/1675805
The Materials Project. 2018.
"Materials Data on TlCu7Se4 by Materials Project". United States. doi:https://doi.org/10.17188/1675805. https://www.osti.gov/servlets/purl/1675805. Pub date:Sun Jul 15 00:00:00 EDT 2018
@article{osti_1675805,
title = {Materials Data on TlCu7Se4 by Materials Project},
author = {The Materials Project},
abstractNote = {TlCu7Se4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.43–2.65 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.76 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.44–2.63 Å. In the fourth Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.38–2.59 Å. In the fifth Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.46–2.77 Å. In the sixth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.41–2.71 Å. In the seventh Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.45 Å) and two longer (2.49 Å) Cu–Se bond lengths. Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.30–3.54 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to six Cu1+ and two equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to six Cu1+ and two equivalent Tl1+ atoms. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to five Cu1+ and two equivalent Tl1+ atoms. In the fourth Se2- site, Se2- is bonded in a 9-coordinate geometry to seven Cu1+ and two equivalent Tl1+ atoms.},
doi = {10.17188/1675805},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}