Materials Data on Li2Fe2(CO3)3 by Materials Project

Abstract

Li2Fe2(CO3)3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.64 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Fe–O bond distances ranging from 2.12–2.73 Å. In the second Fe2+ site, Fe2+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are four shorter (2.14 Å) and two longer (2.16 Å) Fe–O bond lengths. 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 (1.27 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 is two shorter (1.30 Å) and one longer (1.31 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 two equivalent Li1+, one Fe2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two Fe2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Fe2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, two equivalent Fe2+, and one C4+ atom.