DOI: 10.17188/1292829
title: Materials Data on LiFe4(PO4)3 by Materials Project

description: LiFe4(PO4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.80 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.04–2.15 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.98–2.23 Å. In the third Fe2+ site, Fe2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 2.04–2.18 Å. In the fourth Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.03–2.22 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five FeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five FeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five FeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Fe2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Fe2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one P5+ atom to form distorted edge-sharing OLi2FeP tetrahedra.