Materials Data on Li3(CoO2)4 by Materials Project

Dataset · Fri Feb 14 04:00:00 EST 2014

DOI:https://doi.org/10.17188/1295291· OSTI ID:1295291

Li2O2LiCoO2(CoO)2Lix0CoO2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one cobalt dihydroxide molecule; one CoO ribbon oriented in the (0, 1, 1) direction; one Li2O2 ribbon oriented in the (0, 1, 1) direction; and one LiCoO2 ribbon oriented in the (0, 1, 1) direction. In the CoO ribbon, there are two inequivalent Co+3.25+ sites. In the first Co+3.25+ site, Co+3.25+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Co–O bond lengths are 1.63 Å. In the second Co+3.25+ site, Co+3.25+ is bonded in a linear geometry to two equivalent O2- atoms. Both Co–O bond lengths are 1.34 Å. O2- is bonded in a 2-coordinate geometry to two Co+3.25+ atoms. In the Li2O2 ribbon, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.63 Å) and one longer (1.64 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.38 Å) and one longer (1.39 Å) Li–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Li1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Li1+ atoms. In the LiCoO2 ribbon, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.61 Å) and one longer (1.69 Å) Li–O bond length. Co+3.25+ is bonded in a distorted linear geometry to two O2- atoms. Both Co–O bond lengths are 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one Co+3.25+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one Co+3.25+ atom.

• 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: 1295291
• Report Number(s): mp-764781
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Li-O
Li3(CoO2)4
crystal structure