Materials Data on Li4MnCo2O7 by Materials Project

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

DOI:https://doi.org/10.17188/1672639· OSTI ID:1672639

Li4MnCo2O7 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Li4MnCo2O7 ribbon oriented in the (3, 8, 2) direction. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.64 Å) and one longer (1.71 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 1.61 Å. In the third Li1+ site, Li1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.62 Å) and one longer (1.77 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.67 Å) and one longer (1.72 Å) Li–O bond length. In the fifth Li1+ site, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.60 Å. Mn2+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.53 Å) and one longer (1.64 Å) Mn–O bond length. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.43 Å) and one longer (1.77 Å) Co–O bond length. In the second Co4+ site, Co4+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.63 Å) and one longer (1.66 Å) Co–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Li1+ and one Mn2+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one Co4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Li1+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one Co4+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Li1+ and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Li1+ and one Co4+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Li1+ and one Co4+ 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: 1672639
• Report Number(s): mp-1174441
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Li-Mn-O
Li4MnCo2O7
crystal structure