Materials Data on LiFe2(CO3)4 by Materials Project

Abstract

LiFe2(CO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.62 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted pentagonal pyramidal geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.16 Å. In the second Fe site, Fe is bonded in a pentagonal pyramidal geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.07 Å. There are four inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Li, one Fe, and one C atom. In the second O site, O is bonded in an L-shaped geometry to one Fe and one C atom. In the third O site, O is bonded in an L-shaped geometry to one Fe and one C atom. In the fourth O site, O is bonded in an L-shaped geometry to one Fe and one C atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the sixth O site, O is bonded in an L-shaped geometry to one Fe and one C atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one C atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Li, one Fe, and one C atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Fe and one C atom. In the eleventh O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one C atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Li, one Fe, and one C atom.