Materials Data on Li4MnCo2O7 by Materials Project

Dataset · Wed Feb 06 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1748673· OSTI ID:1748673

Li4MnCo2O7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Li4MnCo2O7 sheet oriented in the (2, 0, -1) direction. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.79 Å) and one longer (1.85 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 (1.65 Å) and one longer (1.73 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.71 Å) and one longer (1.74 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 (1.75 Å) and one longer (1.82 Å) Li–O bond length. In the fifth Li1+ site, Li1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.75 Å) and one longer (1.81 Å) Li–O bond length. In the sixth Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.75 Å) and one longer (1.77 Å) Li–O bond length. In the seventh Li1+ site, Li1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.71 Å) and one longer (1.83 Å) Li–O bond length. In the eighth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one Mn2+, one Co4+, and two O2- atoms. The Li–Mn bond length is 1.86 Å. The Li–Co bond length is 1.85 Å. There is one shorter (1.65 Å) and one longer (1.71 Å) Li–O bond length. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.50 Å) and one longer (1.58 Å) Mn–O bond length. In the second Mn2+ site, Mn2+ is bonded in a distorted linear geometry to one Li1+ and two O2- atoms. There is one shorter (1.59 Å) and one longer (1.64 Å) Mn–O bond length. There are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.60 Å) and one longer (1.72 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 (1.61 Å) and one longer (1.69 Å) Co–O bond length. In the third Co4+ site, Co4+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.56 Å) and one longer (1.64 Å) Co–O bond length. In the fourth Co4+ site, Co4+ is bonded in a 3-coordinate geometry to one Li1+ and two O2- atoms. There is one shorter (1.64 Å) and one longer (1.74 Å) Co–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Li1+ and one Co4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one Co4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one Co4+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one Co4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Li1+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one Mn2+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two Li1+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one Co4+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Li1+ and one Co4+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Li1+ and one Co4+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one Mn2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted 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: 1748673
• Report Number(s): mp-1174594
• Country of Publication: United States
• Language: English

Related Subjects

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