Materials Data on Li5Mn2CoO8 by Materials Project

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

DOI:https://doi.org/10.17188/1666834· OSTI ID:1666834

Li3MnO4Li2MnCoO4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Li3MnO4 ribbon oriented in the (-2, 1, 1) direction and one Li2MnCoO4 sheet oriented in the (0, -1, 1) direction. In the Li3MnO4 ribbon, there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.50 Å) and one longer (1.63 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.57 Å) and one longer (1.71 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.65 Å) and one longer (1.73 Å) Li–O bond length. Mn+4.50+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.52 Å) and one longer (1.59 Å) Mn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Li1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Mn+4.50+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Mn+4.50+ atom. In the Li2MnCoO4 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 are a spread of Li–O bond distances ranging from 1.69–2.14 Å. In the second Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.64 Å) and one longer (1.65 Å) Li–O bond length. Mn+4.50+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.54 Å) and one longer (1.61 Å) Mn–O bond length. Co2+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.50 Å) and one longer (1.65 Å) Co–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Mn+4.50+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Co2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Mn+4.50+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Co2+ 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: 1666834
• Report Number(s): mp-1174383
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Li-Mn-O
Li5Mn2CoO8
crystal structure