Materials Data on Li3Fe4P9O32 by Materials Project

Abstract

Li3Fe4P9O32 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. There are two shorter (2.12 Å) and two longer (2.17 Å) Li–O bond lengths. In the second Li site, Li is bonded in a 4-coordinate geometry to four equivalent O atoms. All Li–O bond lengths are 2.54 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.05 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–49°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the third P site, P is bonded to four equivalent O atoms to form PO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 47°. All P–O bond lengths are 1.55 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Li and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom.