Materials Data on Li5Fe2P5O18 by Materials Project
Li5Fe2P5O18 crystallizes in the triclinic P-1 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 1.96–2.59 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.23 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with five PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.01–2.23 Å. In the fourth 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 2.02–2.58 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 2.02–2.33 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.03–2.16 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO5 square pyramid. There are a spread of Fe–O bond distances ranging from 1.93–2.20 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 FeO6 octahedra, a cornercorner with one LiO5 square pyramid, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–54°. 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 a cornercorner with one FeO6 octahedra, corners with two equivalent LiO5 square pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one LiO5 square pyramid, a cornercorner with one PO4 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra, a cornercorner with one LiO5 square pyramid, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–58°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to three Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate 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 three Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one 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 4-coordinate geometry to two Li1+, one Fe3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.