Materials Data on Li5Mn(CoO4)2 by Materials Project

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

DOI:https://doi.org/10.17188/1723333· OSTI ID:1723333

Li3CoO4Li2MnCoO4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Li2MnCoO4 ribbon oriented in the (2, 1, 2) direction and one Li3CoO4 ribbon oriented in the (2, 1, 2) direction. In the Li2MnCoO4 ribbon, Li1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.52 Å) and one longer (1.59 Å) Li–O bond length. Mn7+ is bonded in a linear geometry to two equivalent O2- atoms. Both Mn–O bond lengths are 1.33 Å. Co2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Co–O bond lengths are 1.38 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 Co2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one Mn7+ atom. 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 (1.53 Å) and one longer (1.60 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.37 Å. Co2+ is bonded in a linear geometry to two equivalent 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 linear geometry to one Li1+ and one Co2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two Li1+ 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: 1723333
• Report Number(s): mp-1174124
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Li-Mn-O
Li5Mn(CoO4)2
crystal structure