Materials Data on Li3(NiO2)5 by Materials Project

Dataset · Thu Jun 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1293046· OSTI ID:1293046

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 a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent NiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Li–O bond distances ranging from 1.94–2.16 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 a cornercorner with one NiO6 octahedra, corners with two equivalent LiO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Ni–O bond distances ranging from 1.86–1.94 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 two equivalent LiO6 octahedra, corners with four NiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Ni–O bond distances ranging from 1.90–2.12 Å. In the third Ni+3.40+ site, Ni+3.40+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with three equivalent LiO6 octahedra, edges with two LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Ni–O bond distances ranging from 1.91–2.11 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and four Ni+3.40+ atoms to form a mixture of edge and corner-sharing OLiNi4 square pyramids. In the second O2- site, O2- is bonded to three Li1+ and two equivalent Ni+3.40+ atoms to form a mixture of edge and corner-sharing OLi3Ni2 square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ni+3.40+ atoms. In the fourth O2- site, O2- is bonded to two Li1+ and three Ni+3.40+ atoms to form OLi2Ni3 square pyramids that share corners with six OLi3Ni2 square pyramids and edges with seven OLiNi4 square pyramids. In the fifth O2- site, O2- is bonded to three Li1+ and two Ni+3.40+ atoms to form a mixture of edge and corner-sharing OLi3Ni2 square pyramids.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1293046
• Report Number(s): mp-762930
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Li-Ni-O
Li3(NiO2)5
crystal structure