Materials Data on Li9Mn2Co5O16 by Materials Project

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

DOI:https://doi.org/10.17188/1714538· OSTI ID:1714538

Li9Mn2Co5O16 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Li9Mn2Co5O16 sheet oriented in the (0, 1, -1) direction. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.61–2.15 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.63 Å) and one longer (1.68 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 (1.61 Å) and one longer (1.71 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.69 Å) and one longer (1.74 Å) Li–O bond length. In the fifth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.59–2.09 Å. In the sixth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.72 Å) and one longer (1.78 Å) Li–O bond length. In the seventh Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.57 Å) and one longer (1.75 Å) Li–O bond length. In the eighth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.63 Å) and one longer (1.66 Å) Li–O bond length. In the ninth Li1+ site, Li1+ is bonded in a distorted linear geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.68–2.28 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.53 Å) and one longer (1.55 Å) Mn–O bond length. In the second Mn+4.50+ site, Mn+4.50+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.48 Å) and one longer (1.58 Å) Mn–O bond length. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.48 Å) and one longer (1.67 Å) Co–O bond length. In the second Co+2.80+ site, Co+2.80+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.64 Å) and one longer (1.68 Å) Co–O bond length. In the third Co+2.80+ site, Co+2.80+ is bonded in a distorted linear geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.59–2.34 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.63 Å) and one longer (1.66 Å) Co–O bond length. In the fifth Co+2.80+ site, Co+2.80+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.61 Å) and one longer (1.70 Å) Co–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Co+2.80+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one Mn+4.50+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one 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 Co+2.80+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Co+2.80+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Co+2.80+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Co+2.80+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Mn+4.50+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Co+2.80+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Co+2.80+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Co+2.80+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Co+2.80+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Co+2.80+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Mn+4.50+ 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: 1714538
• Report Number(s): mp-1175998
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Li-Mn-O
Li9Mn2Co5O16
crystal structure