DOI: 10.17188/1704639
title: Materials Data on Li5Fe6P5O24 by Materials Project

description: Li5Fe6P5O24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.62 Å. In the second 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 2.03–2.40 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.62 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two FeO6 octahedra, corners with five PO4 tetrahedra, and edges with two FeO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Li–O bond distances ranging from 1.97–2.39 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.63 Å. There are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two PO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.84–2.17 Å. In the second Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.87–1.97 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Fe–O bond distances ranging from 1.94–2.34 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.41 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with five PO4 tetrahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Fe–O bond distances ranging from 1.89–2.29 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Fe–O bond distances ranging from 1.97–2.20 Å. There are five 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 and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three FeO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three FeO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–56°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three FeO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–53°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OLiFe3 trigonal pyramids. In the third O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form OLi2Fe2 trigonal pyramids that share corners with three OLi2FeP tetrahedra, corners with two equivalent OLiFe3 trigonal pyramids, and edges with two OLi2FeP tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form distorted OLi2Fe2 tetrahedra that share corners with two OLi2FeP tetrahedra, a cornercorner with one OLiFe3 trigonal pyramid, an edgeedge with one OLi2Fe2 tetrahedra, and an edgeedge with one OLi2Fe2 trigonal pyramid. In the eighth O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form OLi2Fe2 tetrahedra that share a cornercorner with one OLi2Fe2 trigonal pyramid, an edgeedge with one OLi2Fe2 tetrahedra, and an edgeedge with one OLiFe3 trigonal pyramid. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, one Fe3+, and one P5+ atom to form distorted OLi2FeP tetrahedra that share corners with three OLi2FeP tetrahedra and an edgeedge with one OLi2Fe2 trigonal pyramid. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded to two Li1+, one Fe3+, and one P5+ atom to form distorted corner-sharing OLi2FeP tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom.