Materials Data on LiMn2(CO3)4 by Materials Project

Abstract

LiMn2(CO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.48 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.98–2.47 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded in a pentagonal pyramidal geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.97–2.02 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 two shorter (1.29 Å) and one 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 is one shorter (1.26 Å) and two longer (1.31 Å) C–O bond length. 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 1.25–1.33 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 1.26–1.32 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+3.50+, and one C4+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Mn+3.50+ and one C4+ atom. In the third O2- site, O2- is bonded in an L-shaped geometry to one Mn+3.50+ and one C4+ atom. In the fourth O2- site, O2- is bonded in an L-shaped geometry to one Mn+3.50+ and one C4+ atom. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one Mn+3.50+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+3.50+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+3.50+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn+3.50+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn+3.50+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Mn+3.50+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in an L-shaped geometry to one Mn+3.50+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn+3.50+, and one C4+ atom.