Materials Data on Li3NiO3 by Materials Project
Li3NiO3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.25 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted corner-sharing LiO4 tetrahedra. There is two shorter (1.95 Å) and two longer (1.97 Å) Li–O bond length. Ni3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.81 Å) and two longer (1.89 Å) Ni–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Ni3+ atoms to form distorted OLi4Ni2 octahedra that share corners with two equivalent OLi4Ni2 octahedra, corners with two equivalent OLi4Ni trigonal bipyramids, an edgeedge with one OLi4Ni2 octahedra, and edges with six equivalent OLi4Ni trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. In the second O2- site, O2- is bonded to four Li1+ and one Ni3+ atom to form distorted OLi4Ni trigonal bipyramids that share a cornercorner with one OLi4Ni2 octahedra, corners with six equivalent OLi4Ni trigonal bipyramids, edges with three equivalent OLi4Ni2 octahedra, and an edgeedge with one OLi4Ni trigonal bipyramid. The corner-sharing octahedral tilt angles are 4°.
- 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:
- 1301929
- Report Number(s):
- mp-773516
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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