Materials Data on BaSrDy4O8 by Materials Project

Abstract

BaSrDy4O8 crystallizes in the orthorhombic Pmc2_1 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 2.74–2.94 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–3.03 Å. There are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Dy–O bond distances ranging from 2.23–2.36 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Dy–O bond distances ranging from 2.27–2.39 Å. In the third Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Dy–O bond distances ranging from 2.27–2.35 Å. In the fourth Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Dy–O bond distances ranging from 2.23–2.38 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Dy3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Dy3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three Dy3+ atoms to form a mixture of corner and edge-sharing OSr2Dy3 square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and three Dy3+ atoms to form distorted edge-sharing OBa2Dy3 square pyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Dy3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Dy3+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Sr2+ and three Dy3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Dy3 trigonal bipyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Dy3+ atoms.