Materials Data on Li2Mn2(CO3)3 by Materials Project

Dataset · Fri Jul 21 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1293797· OSTI ID:1293797

Li2Mn2(CO3)3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.23–2.73 Å. In the second Li1+ site, Li1+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are four shorter (2.10 Å) and two longer (2.21 Å) Li–O bond lengths. Mn2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Mn–O bond distances ranging from 2.16–2.58 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.32 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two equivalent Mn2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, two equivalent Mn2+, 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: 1293797
• Report Number(s): mp-763704
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Li-Mn-O
Li2Mn2(CO3)3
crystal structure