U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li3(NiO2)5 by Materials Project
Abstract
Li3(NiO2)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Li–O bond distances ranging from 2.05–2.15 Å. There are three inequivalent Ni+3.40+ sites. In the first Ni+3.40+ site, Ni+3.40+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Ni–O bond distances ranging from 1.94–2.08 Å. In the second Ni+3.40+ site, Ni+3.40+ is bonded to six O2- atoms tomore »
- Publication Date:
- Other Number(s):
- mp-762165
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Li-Ni-O; Li3(NiO2)5; crystal structure
- OSTI Identifier:
- 1292465
- DOI:
- https://doi.org/10.17188/1292465
Citation Formats
Materials Data on Li3(NiO2)5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1292465.
Materials Data on Li3(NiO2)5 by Materials Project. United States. doi:https://doi.org/10.17188/1292465
2020.
"Materials Data on Li3(NiO2)5 by Materials Project". United States. doi:https://doi.org/10.17188/1292465. https://www.osti.gov/servlets/purl/1292465. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1292465,
title = {Materials Data on Li3(NiO2)5 by Materials Project},
abstractNote = {Li3(NiO2)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Li–O bond distances ranging from 2.05–2.15 Å. There are three inequivalent Ni+3.40+ sites. In the first Ni+3.40+ site, Ni+3.40+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Ni–O bond distances ranging from 1.94–2.08 Å. In the second Ni+3.40+ site, Ni+3.40+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There is three shorter (1.87 Å) and three longer (1.91 Å) Ni–O bond length. In the third Ni+3.40+ site, Ni+3.40+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ni–O bond distances ranging from 1.85–1.90 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Ni+3.40+ atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the second O2- site, O2- is bonded to two Li1+ and three Ni+3.40+ atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Ni+3.40+ atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.40+ atoms. In the fifth O2- site, O2- is bonded to two Li1+ and three Ni+3.40+ atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids.},
doi = {10.17188/1292465},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 04:00:00 UTC 2020},
month = {Sat May 02 04:00:00 UTC 2020}
}