U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Tl2B2Se7 by Materials Project
Abstract
Tl2B2Se7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tl1+ is bonded in a 6-coordinate geometry to nine Se+1.14- atoms. There are a spread of Tl–Se bond distances ranging from 3.34–3.93 Å. B3+ is bonded to four Se+1.14- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.05–2.08 Å. There are four inequivalent Se+1.14- sites. In the first Se+1.14- site, Se+1.14- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one B3+ atom. In the second Se+1.14- site, Se+1.14- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one B3+ atom. In the third Se+1.14- site, Se+1.14- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one B3+ atom. In the fourth Se+1.14- site, Se+1.14- is bonded in a water-like geometry to two equivalent Tl1+ and two equivalent B3+ atoms.
- Publication Date:
- Other Number(s):
- mp-16183
- 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; B-Se-Tl; Tl2B2Se7; crystal structure
- OSTI Identifier:
- 1191623
- DOI:
- https://doi.org/10.17188/1191623
Citation Formats
Materials Data on Tl2B2Se7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1191623.
Materials Data on Tl2B2Se7 by Materials Project. United States. doi:https://doi.org/10.17188/1191623
2020.
"Materials Data on Tl2B2Se7 by Materials Project". United States. doi:https://doi.org/10.17188/1191623. https://www.osti.gov/servlets/purl/1191623. Pub date:Thu Jul 23 04:00:00 UTC 2020
@article{osti_1191623,
title = {Materials Data on Tl2B2Se7 by Materials Project},
abstractNote = {Tl2B2Se7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tl1+ is bonded in a 6-coordinate geometry to nine Se+1.14- atoms. There are a spread of Tl–Se bond distances ranging from 3.34–3.93 Å. B3+ is bonded to four Se+1.14- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.05–2.08 Å. There are four inequivalent Se+1.14- sites. In the first Se+1.14- site, Se+1.14- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one B3+ atom. In the second Se+1.14- site, Se+1.14- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one B3+ atom. In the third Se+1.14- site, Se+1.14- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one B3+ atom. In the fourth Se+1.14- site, Se+1.14- is bonded in a water-like geometry to two equivalent Tl1+ and two equivalent B3+ atoms.},
doi = {10.17188/1191623},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}