Materials Data on Li5Co3O8 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1682108· OSTI ID:1682108

(LiCoO2)2Li3CoO4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Li3CoO4 ribbon oriented in the (-2, 1, 1) direction and one LiCoO2 sheet oriented in the (0, -1, 1) direction. In the Li3CoO4 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 (1.59 Å) and one longer (1.61 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.67 Å. Co+3.67+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Co–O bond lengths are 1.58 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Co+3.67+ atom. In the LiCoO2 sheet, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There is two shorter (1.74 Å) and two longer (2.19 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (2.21 Å) Li–O bond length. Co+3.67+ is bonded in a distorted linear geometry to two O2- atoms. Both Co–O bond lengths are 1.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Co+3.67+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Co+3.67+ 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: 1682108
• Report Number(s): mp-1174177
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Li-O
Li5Co3O8
crystal structure