Materials Data on SrDy2Fe2O7 by Materials Project

Abstract

SrDy2Fe2O7 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.32–2.76 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Dy–O bond distances ranging from 2.31–2.71 Å. In the second Dy3+ site, Dy3+ is bonded to twelve O2- atoms to form distorted DyO12 cuboctahedra that share corners with four equivalent DyO12 cuboctahedra, faces with four equivalent DyO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.48–2.96 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO6 octahedra and faces with four equivalent DyO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Fe–O bond distances ranging from 1.90–1.97 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO6 octahedra and faces with four equivalent DyO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Fe–O bond distances ranging from 1.91–2.14 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, four equivalent Dy3+, and one Fe3+ atom. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Dy3+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OSr4DyFe octahedra. The corner-sharing octahedral tilt angles are 16°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Dy3+ and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Dy3+, and two equivalent Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Dy3+ and two Fe3+ atoms.