Materials Data on BaDy2O4 by Materials Project

Abstract

BaDy2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.97 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Dy–O bond distances ranging from 2.27–2.37 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Dy3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Dy3+ atoms to form distorted edge-sharing OBa2Dy3 square pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Dy3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Dy3+ atoms.