Materials Data on Li2CoNiO4 by Materials Project

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

DOI:https://doi.org/10.17188/1292131· OSTI ID:1292131

Li2CoNiO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 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 two equivalent CoO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are four shorter (2.01 Å) and two longer (2.35 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are four shorter (2.01 Å) and two longer (2.24 Å) Li–O bond lengths. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CoO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There is two shorter (1.91 Å) and four longer (2.01 Å) Co–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent NiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Co4+, and two equivalent Ni2+ atoms to form a mixture of edge and corner-sharing OLi3CoNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Co4+, and one Ni2+ atom to form OLi3Co2Ni octahedra that share corners with six equivalent OLi3Co2Ni octahedra and edges with twelve OLi3CoNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.

• 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: 1292131
• Report Number(s): mp-761608
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Li-Ni-O
Li2CoNiO4
crystal structure