Materials Data on Co5NiO12 by Materials Project

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

DOI:https://doi.org/10.17188/1301924· OSTI ID:1301924

Co2NiO6(Lix0CoO2)3 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Co2NiO6 sheet oriented in the (0, 0, 1) direction and one Lix0CoO2 sheet oriented in the (0, 0, 1) direction. In the Co2NiO6 sheet, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with three equivalent CoO6 octahedra and edges with three equivalent NiO6 octahedra. All Co–O bond lengths are 1.89 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with six equivalent CoO6 octahedra. All Ni–O bond lengths are 1.88 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Co4+ and one Ni4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co4+ and one Ni4+ atom. In the Lix0CoO2 sheet, there are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six equivalent O2- atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths are 1.89 Å. In the second Co4+ site, Co4+ is bonded to six equivalent O2- atoms to form edge-sharing CoO6 octahedra. There is two shorter (1.88 Å) and four longer (1.89 Å) Co–O bond length. O2- is bonded in a 3-coordinate geometry to three Co4+ atoms.

• 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: 1301924
• Report Number(s): mp-773511
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Ni-O
Co5NiO12
crystal structure