Materials Data on Na(NiO2)2 by Materials Project
Na(NiO2)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.46 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.35 Å) and four longer (2.44 Å) Na–O bond lengths. There are three inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.86–1.98 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.88–1.98 Å. In the third Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There is two shorter (1.87 Å) and four longer (1.88 Å) Ni–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+ and three Ni+3.50+ atoms to form distorted ONa2Ni3 trigonal bipyramids that share corners with five ONa2Ni3 trigonal bipyramids, corners with four ONaNi3 trigonal pyramids, edges with four ONa2Ni3 trigonal bipyramids, and edges with four ONaNi3 trigonal pyramids. In the second O2- site, O2- is bonded to two Na1+ and three Ni+3.50+ atoms to form distorted ONa2Ni3 trigonal bipyramids that share corners with five ONa2Ni3 trigonal bipyramids, corners with four ONaNi3 trigonal pyramids, edges with four ONa2Ni3 trigonal bipyramids, and edges with four ONaNi3 trigonal pyramids. In the third O2- site, O2- is bonded to one Na1+ and three Ni+3.50+ atoms to form distorted ONaNi3 trigonal pyramids that share corners with four ONa2Ni3 trigonal bipyramids, corners with six ONaNi3 trigonal pyramids, edges with four ONa2Ni3 trigonal bipyramids, and an edgeedge with one ONaNi3 trigonal pyramid. In the fourth O2- site, O2- is bonded to one Na1+ and three Ni+3.50+ atoms to form distorted ONaNi3 trigonal pyramids that share corners with four ONa2Ni3 trigonal bipyramids, corners with six ONaNi3 trigonal pyramids, edges with four ONa2Ni3 trigonal bipyramids, and an edgeedge with one ONaNi3 trigonal pyramid.
- 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:
- 1295462
- Report Number(s):
- mp-764934
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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