DOI: 10.17188/1285919
title: Materials Data on Li4Fe3P4O15 by Materials Project

description: Li4Fe3P4O15 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and faces with two equivalent FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.15–2.32 Å. In the second Li1+ site, Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.39 Å. In the third Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.24–2.75 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.14–2.64 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share a cornercorner with one FeO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Fe–O bond distances ranging from 2.05–2.32 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Fe–O bond distances ranging from 2.03–2.29 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent FeO6 octahedra, a cornercorner with one FeO6 pentagonal pyramid, corners with six PO4 tetrahedra, and an edgeedge with one FeO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Fe–O bond distances ranging from 2.06–2.55 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 corners with two equivalent LiO6 octahedra, corners with two FeO6 octahedra, a cornercorner with one FeO6 pentagonal pyramid, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–66°. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two FeO6 octahedra, a cornercorner with one FeO6 pentagonal pyramid, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–66°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent FeO6 pentagonal pyramids, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four FeO6 octahedra, and an edgeedge with one FeO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded to two Li1+, one Fe2+, and one P5+ atom to form distorted corner-sharing OLi2FeP tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and two P5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Fe2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+, two Fe2+, and one P5+ atom to form distorted corner-sharing OLiFe2P tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom.