Materials Data on FeB4O7 by Materials Project

Abstract

FeB4O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Fe2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (2.12 Å) and one longer (2.15 Å) Fe–O bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.45 Å) and two longer (1.56 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+ and two B3+ atoms.