Materials Data on FeBP2O11 by Materials Project

Abstract

(FeB(PO5)2)2O2 crystallizes in the hexagonal P6_122 space group. The structure is three-dimensional and consists of six water molecules and one FeB(PO5)2 framework. In the FeB(PO5)2 framework, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.72–1.99 Å. B is bonded to four O atoms to form BO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.48 Å) B–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–50°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one B and one P atom. In the second O site, O is bonded in a single-bond geometry to one Fe atom. In the third O site, O is bonded in a bent 120 degrees geometry to one B and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom.