Materials Data on Sr3DyMn2O8 by Materials Project

Abstract

Sr3DyMn2O8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.77 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.79 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.78 Å. Dy3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Dy–O bond distances ranging from 2.31–2.78 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Mn–O bond distances ranging from 1.93–2.18 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There is one shorter (1.93 Å) and five longer (1.97 Å) Mn–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+, one Dy3+, and two Mn+3.50+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr3DyMn2 octahedra. The corner-sharing octahedra tilt angles range from 4–58°. In the second O2- site, O2- is bonded to five Sr2+ and one Mn+3.50+ atom to form distorted OSr5Mn octahedra that share corners with sixteen OSr5Mn octahedra, edges with four equivalent OSr4DyMn octahedra, and faces with four equivalent OSr3DyMn2 octahedra. The corner-sharing octahedra tilt angles range from 6–58°. In the third O2- site, O2- is bonded to four Sr2+, one Dy3+, and one Mn+3.50+ atom to form distorted OSr4DyMn octahedra that share corners with sixteen OSr4DyMn octahedra, edges with four equivalent OSr5Mn octahedra, and faces with four equivalent OSr3DyMn2 octahedra. The corner-sharing octahedra tilt angles range from 16–53°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, two equivalent Dy3+, and one Mn+3.50+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, two equivalent Dy3+, and one Mn+3.50+ atom.