Materials Data on Tl3PSe4 by Materials Project
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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1207907
- Report Number(s):
- mp-4160
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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