Materials Data on LiFe(CO3)2 by Materials Project

Abstract

LiFe(CO3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three equivalent FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–71°. There are a spread of Li–O bond distances ranging from 2.00–2.36 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent LiO5 trigonal bipyramids and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.00–2.14 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 are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Fe3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one C4+ atom. In the third O2- site, O2- is bonded in an L-shaped geometry to one Fe3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one C4+ atom.