Materials Data on Fe(BO2)2 by Materials Project

Abstract

Fe(BO2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with twelve equivalent BO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.12–2.31 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with six equivalent FeO6 octahedra, corners with two equivalent BO4 tetrahedra, and an edgeedge with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–65°. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. There are two 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 2-coordinate geometry to two equivalent Fe2+ and two equivalent B3+ atoms.