Materials Data on Na(NiO2)2 by Materials Project
Na(NiO2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 2.36–2.54 Å. In the second 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 2.36–2.53 Å. In the third 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 2.36–2.46 Å. In the fourth 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 2.35–2.48 Å. There are eight 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 1.87–2.00 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 1.87–1.99 Å. In the third 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 1.86–1.91 Å. In the fourth 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 1.87–2.03 Å. In the fifth 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 1.88–2.00 Å. In the sixth Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There is three shorter (1.88 Å) and three longer (1.89 Å) Ni–O bond length. In the seventh 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 1.90–2.04 Å. In the eighth Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There is three shorter (1.88 Å) and three longer (1.89 Å) Ni–O bond length. There are sixteen 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 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 fourth 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 fifth 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 sixth 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 seventh 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 eighth 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 ninth 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 tenth 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 eleventh 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 twelfth 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 thirteenth 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 fourteenth 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 fifteenth 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 sixteenth 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.
- 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:
- 1725381
- Report Number(s):
- mp-1176434
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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