Materials Data on Na3TlO2 by Materials Project
Na3TlO2 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.39 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.32 Å) and two longer (2.36 Å) Na–O bond lengths. Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.36 Å) and two longer (2.38 Å) Tl–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Tl1+ atom to form ONa5Tl octahedra that share corners with eight ONa5Tl octahedra and edges with two equivalent ONa4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Tl1+ atoms to form a mixture of corner and edge-sharing ONa4Tl2 octahedra. The corner-sharing octahedral tilt angles are 50°.
- 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:
- 1203843
- Report Number(s):
- mp-29454
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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