U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Tl3In2Se5 by Materials Project
Abstract
Tl3In2Se5 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. there are five inequivalent Tl+1.67+ sites. In the first Tl+1.67+ site, Tl+1.67+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are one shorter (3.51 Å) and seven longer (3.52 Å) Tl–Se bond lengths. In the second Tl+1.67+ site, Tl+1.67+ is bonded in a 8-coordinate geometry to eight Se2- atoms. All Tl–Se bond lengths are 3.52 Å. In the third Tl+1.67+ site, Tl+1.67+ is bonded to four Se2- atoms to form TlSe4 tetrahedra that share edges with two equivalent InSe4 tetrahedra. All Tl–Se bond lengths are 2.73 Å. In the fourth Tl+1.67+ site, Tl+1.67+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.47–3.54 Å. In the fifth Tl+1.67+ site, Tl+1.67+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.48–3.54 Å. There are four inequivalent In+2.50+ sites. In the first In+2.50+ site, In+2.50+ is bonded to four Se2- atoms to form edge-sharing InSe4 tetrahedra. There are two shorter (2.65 Å) and two longer (2.66 Å) In–Se bond lengths. In the second In+2.50+ site,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-686102
- 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; Tl3In2Se5; In-Se-Tl
- OSTI Identifier:
- 1284289
- DOI:
- https://doi.org/10.17188/1284289
Citation Formats
The Materials Project. Materials Data on Tl3In2Se5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1284289.
The Materials Project. Materials Data on Tl3In2Se5 by Materials Project. United States. doi:https://doi.org/10.17188/1284289
The Materials Project. 2020.
"Materials Data on Tl3In2Se5 by Materials Project". United States. doi:https://doi.org/10.17188/1284289. https://www.osti.gov/servlets/purl/1284289. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1284289,
title = {Materials Data on Tl3In2Se5 by Materials Project},
author = {The Materials Project},
abstractNote = {Tl3In2Se5 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. there are five inequivalent Tl+1.67+ sites. In the first Tl+1.67+ site, Tl+1.67+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are one shorter (3.51 Å) and seven longer (3.52 Å) Tl–Se bond lengths. In the second Tl+1.67+ site, Tl+1.67+ is bonded in a 8-coordinate geometry to eight Se2- atoms. All Tl–Se bond lengths are 3.52 Å. In the third Tl+1.67+ site, Tl+1.67+ is bonded to four Se2- atoms to form TlSe4 tetrahedra that share edges with two equivalent InSe4 tetrahedra. All Tl–Se bond lengths are 2.73 Å. In the fourth Tl+1.67+ site, Tl+1.67+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.47–3.54 Å. In the fifth Tl+1.67+ site, Tl+1.67+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.48–3.54 Å. There are four inequivalent In+2.50+ sites. In the first In+2.50+ site, In+2.50+ is bonded to four Se2- atoms to form edge-sharing InSe4 tetrahedra. There are two shorter (2.65 Å) and two longer (2.66 Å) In–Se bond lengths. In the second In+2.50+ site, In+2.50+ is bonded to four Se2- atoms to form edge-sharing InSe4 tetrahedra. There are two shorter (2.65 Å) and two longer (2.66 Å) In–Se bond lengths. In the third In+2.50+ site, In+2.50+ is bonded to four Se2- atoms to form edge-sharing InSe4 tetrahedra. There are two shorter (2.65 Å) and two longer (2.66 Å) In–Se bond lengths. In the fourth In+2.50+ site, In+2.50+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share edges with two equivalent TlSe4 tetrahedra. There are three shorter (2.65 Å) and one longer (2.66 Å) In–Se bond lengths. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to five Tl+1.67+ and one In+2.50+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to five Tl+1.67+ and one In+2.50+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to five Tl+1.67+ and one In+2.50+ atom. The Se–Tl bond length is 2.73 Å. The Se–In bond length is 2.65 Å. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to five Tl+1.67+ and one In+2.50+ atom. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl+1.67+ and two In+2.50+ atoms. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to four equivalent Tl+1.67+ and two In+2.50+ atoms. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl+1.67+ and two equivalent In+2.50+ atoms. In the eighth Se2- site, Se2- is bonded in a 2-coordinate geometry to four equivalent Tl+1.67+ and two In+2.50+ atoms. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to four equivalent Tl+1.67+ and two equivalent In+2.50+ atoms.},
doi = {10.17188/1284289},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}