Materials Data on Dy2Cu2O5 by Materials Project

Abstract

Dy2Cu2O5 is Spinel-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two 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 21–65°. There are a spread of Dy–O bond distances ranging from 2.24–2.33 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 21–65°. There are a spread of Dy–O bond distances ranging from 2.24–2.32 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.02 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Dy3+ and two Cu2+ atoms to form ODy2Cu2 trigonal pyramids that share corners with six ODy3Cu tetrahedra, corners with two equivalent ODy2Cu2 trigonal pyramids, an edgeedge with one ODy3Cu tetrahedra, and an edgeedge with one ODy2Cu2 trigonal pyramid. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Dy3+ and two Cu2+ atoms. In the third O2- site, O2- is bonded to two equivalent Dy3+ and two Cu2+ atoms to form distorted ODy2Cu2 trigonal pyramids that share corners with six ODy3Cu tetrahedra, corners with two equivalent ODy2Cu2 trigonal pyramids, an edgeedge with one ODy3Cu tetrahedra, and an edgeedge with one ODy2Cu2 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Dy3+ and one Cu2+ atom to form ODy3Cu tetrahedra that share corners with six ODy3Cu tetrahedra, corners with six ODy2Cu2 trigonal pyramids, and an edgeedge with one ODy2Cu2 trigonal pyramid. In the fifth O2- site, O2- is bonded to three Dy3+ and one Cu2+ atom to form ODy3Cu tetrahedra that share corners with six ODy3Cu tetrahedra, corners with six ODy2Cu2 trigonal pyramids, and an edgeedge with one ODy2Cu2 trigonal pyramid.