Materials Data on Na3NiO3 by Materials Project
Na3NiO3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.94 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted corner-sharing NaO4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.34 Å) Na–O bond lengths. Ni3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.83 Å) and two longer (1.86 Å) Ni–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Ni3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five Na1+ and one Ni3+ 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:
- 1308423
- Report Number(s):
- mp-849937
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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