Materials Data on LiMn(CO3)2 by Materials Project

Dataset · Mon Aug 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1293627· OSTI ID:1293627

LiMn(CO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.62 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.61 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.97–2.22 Å. In the second Mn3+ site, Mn3+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.97–2.21 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one C4+ atom. In the second O2- site, O2- is bonded in a T-shaped geometry to one Li1+, one Mn3+, and one C4+ atom. In the third O2- site, O2- is bonded in an L-shaped geometry to one Mn3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a T-shaped geometry to one Li1+, one Mn3+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in an L-shaped geometry to one Mn3+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn3+, and one C4+ 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: 1293627
• Report Number(s): mp-763549
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Li-Mn-O
LiMn(CO3)2
crystal structure