Materials Data on Li(Fe3P2)2 by Materials Project

Abstract

Li(Fe3P2)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to six Fe and six P atoms to form distorted face-sharing LiFe6P6 cuboctahedra. All Li–Fe bond lengths are 2.82 Å. All Li–P bond lengths are 2.64 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent Li and four P atoms. There are two shorter (2.21 Å) and two longer (2.25 Å) Fe–P bond lengths. In the second Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent Li and four P atoms. There are two shorter (2.20 Å) and two longer (2.23 Å) Fe–P bond lengths. In the third Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.31 Å) and one longer (2.39 Å) Fe–P bond lengths. In the fourth Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.32 Å) and one longer (2.40 Å) Fe–P bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Fe atoms. In the second P site, P is bonded in a 8-coordinate geometry to two equivalent Li and six Fe atoms. In the third P site, P is bonded in a 8-coordinate geometry to two equivalent Li and six Fe atoms.