U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Tl3PSe4 by Materials Project
Abstract
Tl3PSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.21–3.75 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.14–3.88 Å. P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.23 Å) and one longer (2.26 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four Tl1+ and one P5+ atom. In the second Se2- site, Se2- is bonded to five Tl1+ and one P5+ atom to form distorted edge-sharing SeTl5P octahedra. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to six Tl1+ and one P5+ atom.
- Publication Date:
- Other Number(s):
- mp-4160
- 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; crystal structure; P-Se-Tl; Tl3PSe4
- OSTI Identifier:
- 1207907
- DOI:
- https://doi.org/10.17188/1207907
Citation Formats
Materials Data on Tl3PSe4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1207907.
Materials Data on Tl3PSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1207907
2020.
"Materials Data on Tl3PSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1207907. https://www.osti.gov/servlets/purl/1207907. Pub date:Sat May 02 20:00:00 EDT 2020
@article{osti_1207907,
title = {Materials Data on Tl3PSe4 by Materials Project},
abstractNote = {Tl3PSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.21–3.75 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.14–3.88 Å. P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.23 Å) and one longer (2.26 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four Tl1+ and one P5+ atom. In the second Se2- site, Se2- is bonded to five Tl1+ and one P5+ atom to form distorted edge-sharing SeTl5P octahedra. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to six Tl1+ and one P5+ atom.},
doi = {10.17188/1207907},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}