Materials Data on TlCu4Se3 by Materials Project
TlCu4Se3 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cu+1.25+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.53 Å) Cu–Se bond lengths. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.36 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to four equivalent Cu+1.25+ and four equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a body-centered cubic geometry to eight equivalent Cu+1.25+ atoms.
- 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:
- 1355315
- Report Number(s):
- mp-1025447
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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