Materials Data on Li9Mn2Co5O16 by Materials Project

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

DOI:https://doi.org/10.17188/1686526· OSTI ID:1686526

Li9Mn2Co5O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Co+2.80+ and four O2- atoms. The Li–Co bond length is 2.22 Å. There are a spread of Li–O bond distances ranging from 2.05–2.14 Å. In the second Li1+ site, Li1+ is bonded in a 8-coordinate geometry to two Co+2.80+ and six O2- atoms. There are one shorter (2.20 Å) and one longer (2.22 Å) Li–Co bond lengths. There are a spread of Li–O bond distances ranging from 2.07–2.54 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to two Co+2.80+ and six O2- atoms. There are one shorter (2.19 Å) and one longer (2.23 Å) Li–Co bond lengths. There are a spread of Li–O bond distances ranging from 1.93–2.58 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.33 Å. In the fifth Li1+ site, Li1+ is bonded in a 7-coordinate geometry to one Co+2.80+ and six O2- atoms. The Li–Co bond length is 2.17 Å. There are a spread of Li–O bond distances ranging from 2.03–2.47 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Co+2.80+ and four O2- atoms. There are one shorter (2.19 Å) and one longer (2.22 Å) Li–Co bond lengths. There are a spread of Li–O bond distances ranging from 1.88–2.18 Å. In the seventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one Co+2.80+ and four O2- atoms. The Li–Co bond length is 2.22 Å. There are a spread of Li–O bond distances ranging from 1.91–2.39 Å. In the eighth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one Co+2.80+ and five O2- atoms. The Li–Co bond length is 2.15 Å. There are a spread of Li–O bond distances ranging from 1.89–2.35 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.15 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.85–2.04 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.84–2.22 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded in a 8-coordinate geometry to two Li1+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 1.91–2.32 Å. In the second Co+2.80+ site, Co+2.80+ is bonded in a 8-coordinate geometry to two Li1+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 1.85–2.36 Å. In the third Co+2.80+ site, Co+2.80+ is bonded in a 8-coordinate geometry to two Li1+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 1.96–2.35 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded in a 4-coordinate geometry to two Li1+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.93–2.02 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded in a distorted hexagonal bipyramidal geometry to two Li1+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 1.99–2.31 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one Co+2.80+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and three Co+2.80+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+4.50+, and two Co+2.80+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, two Mn+4.50+, and one Co+2.80+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+4.50+, and one Co+2.80+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Co+2.80+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and three Co+2.80+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn+4.50+, and one Co+2.80+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+, one Mn+4.50+, and one Co+2.80+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and three Co+2.80+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Co+2.80+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to four 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 4-coordinate geometry to three Li1+ and three Co+2.80+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Mn+4.50+ 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: 1686526
• Report Number(s): mp-1175705
• Country of Publication: United States
• Language: English

Related Subjects

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