U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Tb3CuSe6 by Materials Project
Abstract
Tb3CuSe6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Tb+3.33+ sites. In the first Tb+3.33+ site, Tb+3.33+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.79–3.11 Å. In the second Tb+3.33+ site, Tb+3.33+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.94–3.10 Å. In the third Tb+3.33+ site, Tb+3.33+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.93–3.18 Å. Cu2+ is bonded to four Se2- atoms to form distorted edge-sharing CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.40–2.58 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Tb+3.33+ and one Cu2+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four Tb+3.33+ and two equivalent Cu2+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Tb+3.33+ and one Cu2+ atom. In the fourth Se2- site, Se2- is bondedmore »
- Publication Date:
- Other Number(s):
- mp-1217751
- 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; Cu-Se-Tb; Tb3CuSe6; crystal structure
- OSTI Identifier:
- 1680934
- DOI:
- https://doi.org/10.17188/1680934
Citation Formats
Materials Data on Tb3CuSe6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1680934.
Materials Data on Tb3CuSe6 by Materials Project. United States. doi:https://doi.org/10.17188/1680934
2020.
"Materials Data on Tb3CuSe6 by Materials Project". United States. doi:https://doi.org/10.17188/1680934. https://www.osti.gov/servlets/purl/1680934. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1680934,
title = {Materials Data on Tb3CuSe6 by Materials Project},
abstractNote = {Tb3CuSe6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Tb+3.33+ sites. In the first Tb+3.33+ site, Tb+3.33+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.79–3.11 Å. In the second Tb+3.33+ site, Tb+3.33+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.94–3.10 Å. In the third Tb+3.33+ site, Tb+3.33+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.93–3.18 Å. Cu2+ is bonded to four Se2- atoms to form distorted edge-sharing CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.40–2.58 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Tb+3.33+ and one Cu2+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four Tb+3.33+ and two equivalent Cu2+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Tb+3.33+ and one Cu2+ atom. In the fourth Se2- site, Se2- is bonded to four Tb+3.33+ atoms to form distorted corner-sharing SeTb4 trigonal pyramids. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Tb+3.33+ and one Se2- atom. The Se–Se bond length is 2.46 Å. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Tb+3.33+ and one Se2- atom.},
doi = {10.17188/1680934},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}