Materials Data on SrDy2CuO5 by Materials Project

Abstract

SrDy2CuO5 crystallizes in the orthorhombic Pnma 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 2.46–3.19 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with five equivalent CuO5 square pyramids, edges with five DyO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one DyO7 pentagonal bipyramid. 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 seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with four equivalent DyO7 pentagonal bipyramids, edges with three equivalent DyO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, a faceface with one DyO7 pentagonal bipyramid, and a faceface with one CuO5 square pyramid. There are a spread of Dy–O bond distances ranging from 2.32–2.35 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five equivalent DyO7 pentagonal bipyramids, edges with three DyO7 pentagonal bipyramids, and a faceface with one DyO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.98–2.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sr2+, two Dy3+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OSr3Dy2Cu octahedra. The corner-sharing octahedral tilt angles are 4°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, three Dy3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, three Dy3+, and one Cu2+ atom.