DOI: 10.17188/1308227
title: Materials Data on Li8Fe7(PO4)8 by Materials Project

description: Li8Fe7(PO4)8 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Pmn2_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 distorted LiO6 octahedra that share corners with three FeO6 octahedra, corners with two PO4 tetrahedra, edges with two LiO6 octahedra, edges with two FeO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–72°. There are a spread of Li–O bond distances ranging from 2.00–2.36 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–73°. There are a spread of Li–O bond distances ranging from 1.99–2.40 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three FeO6 octahedra, corners with two PO4 tetrahedra, edges with two LiO6 octahedra, edges with two FeO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Li–O bond distances ranging from 2.09–2.31 Å. In the fourth Li1+ site, 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 LiO6 octahedra, edges with two FeO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Li–O bond distances ranging from 2.05–2.25 Å. There are five inequivalent Fe+2.29+ sites. In the first Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–68°. There are a spread of Fe–O bond distances ranging from 2.12–2.25 Å. In the second Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–73°. There are a spread of Fe–O bond distances ranging from 2.10–2.29 Å. In the third Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Fe–O bond distances ranging from 2.00–2.21 Å. In the fourth Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–72°. There are a spread of Fe–O bond distances ranging from 2.01–2.21 Å. In the fifth Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Fe–O bond distances ranging from 2.09–2.43 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra, corners with four FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the third 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, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. 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 three FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the sixth 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 edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There is three shorter (1.55 Å) and one longer (1.60 Å) P–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Fe+2.29+, and one P5+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Fe+2.29+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Fe+2.29+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe+2.29+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe+2.29+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.29+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.29+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.29+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.29+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.29+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.29+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.29+, 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+2.29+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Fe+2.29+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Fe+2.29+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Fe+2.29+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe+2.29+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Fe+2.29+, and one P5+ atom.