Materials Data on Li4(NiO2)5 by Materials Project

Dataset · Fri Jun 05 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1293656· OSTI ID:1293656

Li4(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 four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Li–O bond distances ranging from 2.02–2.21 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 five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. There are three inequivalent Ni+3.20+ sites. In the first Ni+3.20+ site, Ni+3.20+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Ni–O bond distances ranging from 1.88–1.92 Å. In the second Ni+3.20+ site, Ni+3.20+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with five 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 1.88–2.10 Å. In the third Ni+3.20+ site, Ni+3.20+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are a spread of Ni–O bond distances ranging from 2.03–2.11 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Ni+3.20+ atoms to form OLi2Ni3 square pyramids that share corners with two OLi3Ni3 octahedra, corners with seven OLi2Ni3 square pyramids, edges with five OLi3Ni3 octahedra, and edges with three OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. In the second O2- site, O2- is bonded to three Li1+ and three Ni+3.20+ atoms to form OLi3Ni3 octahedra that share corners with two equivalent OLi3Ni3 octahedra, corners with four OLi2Ni3 square pyramids, edges with five OLi3Ni3 octahedra, and edges with seven OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 6–7°. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Ni+3.20+ atoms to form OLi2Ni3 square pyramids that share corners with three OLi3Ni3 octahedra, corners with six OLi2Ni3 square pyramids, edges with four OLi3Ni3 octahedra, and edges with four OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 4–7°. In the fourth O2- site, O2- is bonded to three Li1+ and three Ni+3.20+ atoms to form OLi3Ni3 octahedra that share corners with three OLi3Ni3 octahedra, corners with three OLi2Ni3 square pyramids, edges with four OLi3Ni3 octahedra, and edges with eight OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O2- site, O2- is bonded to two Li1+ and three Ni+3.20+ atoms to form OLi2Ni3 square pyramids that share corners with two equivalent OLi3Ni3 octahedra, corners with seven OLi2Ni3 square pyramids, edges with six OLi3Ni3 octahedra, and edges with two OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°.

• 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: 1293656
• Report Number(s): mp-763578
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Li-Ni-O
Li4(NiO2)5
crystal structure