DOI: 10.17188/1279335
title: Materials Data on LiFe4(PO4)4 by Materials Project

description: LiFe4(PO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four FeO6 octahedra, corners with two PO4 tetrahedra, edges with two FeO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–68°. There are a spread of Li–O bond distances ranging from 2.06–2.30 Å. There are four inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–68°. There are a spread of Fe–O bond distances ranging from 1.91–2.16 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Fe–O bond distances ranging from 1.92–2.21 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Fe–O bond distances ranging from 2.04–2.35 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Fe–O bond distances ranging from 1.93–2.13 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with four FeO6 octahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with four FeO6 octahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.75+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.75+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.75+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.75+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.75+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.75+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.75+, and one P5+ atom.