U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TlIn2GaSe4 by Materials Project
Abstract
TlIn2GaSe4 crystallizes in the orthorhombic I222 space group. The structure is three-dimensional. Tl1+ is bonded in a 10-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (3.44 Å) and four longer (3.55 Å) Tl–Se bond lengths. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to four equivalent Se2- atoms to form distorted InSe4 tetrahedra that share edges with two equivalent GaSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. In the second In2+ site, In2+ is bonded in a 10-coordinate geometry to four equivalent Se2- atoms. All In–Se bond lengths are 3.43 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share edges with two equivalent InSe4 tetrahedra. All Ga–Se bond lengths are 2.48 Å. Se2- is bonded in a 2-coordinate geometry to two equivalent Tl1+, two In2+, and one Ga3+ atom.
- Publication Date:
- Other Number(s):
- mp-1216619
- 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; Ga-In-Se-Tl; TlIn2GaSe4; crystal structure
- OSTI Identifier:
- 1726962
- DOI:
- https://doi.org/10.17188/1726962
Citation Formats
Materials Data on TlIn2GaSe4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1726962.
Materials Data on TlIn2GaSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1726962
2020.
"Materials Data on TlIn2GaSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1726962. https://www.osti.gov/servlets/purl/1726962. Pub date:Sun May 03 04:00:00 UTC 2020
@article{osti_1726962,
title = {Materials Data on TlIn2GaSe4 by Materials Project},
abstractNote = {TlIn2GaSe4 crystallizes in the orthorhombic I222 space group. The structure is three-dimensional. Tl1+ is bonded in a 10-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (3.44 Å) and four longer (3.55 Å) Tl–Se bond lengths. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to four equivalent Se2- atoms to form distorted InSe4 tetrahedra that share edges with two equivalent GaSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. In the second In2+ site, In2+ is bonded in a 10-coordinate geometry to four equivalent Se2- atoms. All In–Se bond lengths are 3.43 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share edges with two equivalent InSe4 tetrahedra. All Ga–Se bond lengths are 2.48 Å. Se2- is bonded in a 2-coordinate geometry to two equivalent Tl1+, two In2+, and one Ga3+ atom.},
doi = {10.17188/1726962},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}