Materials Data on TlCoNiSe2 by Materials Project
TlCoNiSe2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Co1+ is bonded to four equivalent Se2- atoms to form CoSe4 tetrahedra that share corners with four equivalent CoSe4 tetrahedra and edges with four equivalent NiSe4 tetrahedra. All Co–Se bond lengths are 2.38 Å. Ni2+ is bonded to four equivalent Se2- atoms to form NiSe4 tetrahedra that share corners with four equivalent NiSe4 tetrahedra and edges with four equivalent CoSe4 tetrahedra. All Ni–Se bond lengths are 2.38 Å. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.44 Å. Se2- is bonded in a 8-coordinate geometry to two equivalent Co1+, two equivalent Ni2+, and four equivalent Tl1+ atoms.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1655413
- Report Number(s):
- mp-1216559
- Country of Publication:
- United States
- Language:
- English
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