Materials Data on Li6Fe3P8O29 by Materials Project

Li6Fe3P8O29 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.18 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–68°. There are one shorter (1.90 Å) and three longer (2.12 Å) Li–O bond lengths. In the third Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.17 Å. In the fourth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.23 Å. In the fifth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.90–2.28 Å. In the sixth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.21 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.12 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.04 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.06 Å. There are eight inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–40°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–39°. All P–O bond lengths are 1.55 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are twenty-nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two P atoms. In the second O site, O is bonded in a trigonal planar geometry to two Li and one P atom. In the third O site, O is bonded in a trigonal planar geometry to one Li, one Fe, and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two P atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Li and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the seventh O site, O is bonded in a trigonal planar geometry to one Li, one Fe, and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the tenth O site, O is bonded in a trigonal planar geometry to one Li, one Fe, and one P atom. In the eleventh O site, O is bonded in a linear geometry to one Li and one P atom. In the twelfth O site, O is bonded in a trigonal planar geometry to one Li, one Fe, and one P atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the fourteenth O site, O is bonded in a trigonal planar geometry to two Li and one P atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the sixteenth O site, O is bonded in a trigonal planar geometry to one Li, one Fe, and one P atom. In the seventeenth O site, O is bonded in a trigonal planar geometry to two Li and one P atom. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to two P atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-second O site, O is bonded in a trigonal planar geometry to two Li and one P atom. In the twenty-third O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twenty-fifth O site, O is bonded in a single-bond geometry to one P atom. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one P atom. In the twenty-ninth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom.