Materials Data on DyFe3(BO3)4 by Materials Project

Abstract

DyFe3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Dy3+ is bonded to six equivalent O2- atoms to form distorted DyO6 pentagonal pyramids that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Dy–O bond lengths are 2.36 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent DyO6 pentagonal pyramids and edges with two equivalent FeO6 octahedra. There are two shorter (2.01 Å) and four longer (2.05 Å) Fe–O bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+, one Fe3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom.