Materials Data on Na3CoO3 by Materials Project
Na3CoO3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are six 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 2.21–2.92 Å. In the second 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 2.25–2.88 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.35 Å. In the fourth 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 2.21–2.91 Å. In the fifth 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 2.26–2.89 Å. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.35 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.77–1.96 Å. In the second Co3+ site, Co3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.77–1.96 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Co3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five Na1+ and one Co3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to five Na1+ and one Co3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Co3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to five Na1+ and one Co3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to five Na1+ and one Co3+ atom.
- 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:
- 1302341
- Report Number(s):
- mp-774092
- Country of Publication:
- United States
- Language:
- English
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Materials Data on Na3CoO3 by Materials Project
Materials Data on Na3CoO3 by Materials Project