Materials Data on Li2(NiO2)3 by Materials Project
Li2(NiO2)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with nine NiO6 octahedra, edges with three equivalent LiO6 octahedra, edges with three NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–60°. There are a spread of Li–O bond distances ranging from 2.01–2.45 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with nine NiO6 octahedra, edges with three equivalent LiO6 octahedra, edges with three NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–59°. There are a spread of Li–O bond distances ranging from 2.02–2.38 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with nine NiO6 octahedra, edges with three equivalent LiO6 octahedra, edges with three NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–60°. There are a spread of Li–O bond distances ranging from 2.01–2.45 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with nine NiO6 octahedra, edges with three equivalent LiO6 octahedra, edges with three NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–59°. There are a spread of Li–O bond distances ranging from 2.02–2.39 Å. There are six inequivalent Ni+3.33+ sites. In the first Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with two LiO6 octahedra, edges with six NiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–51°. There are a spread of Ni–O bond distances ranging from 1.87–2.04 Å. In the second Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with eight LiO6 octahedra, edges with two LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–60°. There are a spread of Ni–O bond distances ranging from 1.86–2.07 Å. In the third Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with eight LiO6 octahedra, edges with two LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–60°. There are a spread of Ni–O bond distances ranging from 1.86–2.07 Å. In the fourth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with two LiO6 octahedra, edges with six NiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–52°. There are a spread of Ni–O bond distances ranging from 1.85–1.92 Å. In the fifth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with two LiO6 octahedra, edges with six NiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–52°. There are a spread of Ni–O bond distances ranging from 1.85–1.92 Å. In the sixth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with two LiO6 octahedra, edges with six NiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–51°. There are a spread of Ni–O bond distances ranging from 1.87–2.04 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Ni+3.33+ 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+3.33+ atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the third O2- site, O2- is bonded to two Li1+ and three Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ni3 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Ni+3.33+ atoms. In the fifth O2- site, O2- is bonded to two Li1+ and three Ni+3.33+ atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the sixth O2- site, O2- is bonded to two Li1+ and three Ni+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ni3 trigonal bipyramids. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Ni+3.33+ atoms. In the eighth O2- site, O2- is bonded to two Li1+ and three Ni+3.33+ atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Ni+3.33+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Ni+3.33+ atoms. In the eleventh O2- site, O2- is bonded to two Li1+ and three Ni+3.33+ atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the twelfth O2- site, O2- is bonded to two Li1+ and three Ni+3.33+ atoms to form a mixture of edge and corner-sharing OLi2Ni3 square 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:
- 1293023
- Report Number(s):
- mp-762902
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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