Materials Data on Dy2Cu2O5 by Materials Project

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.

Dy₂Cu₂O₅ 具有类尖晶石结构（spinel-like structure），结晶于正交晶系（orthorhombic）的Pna2₁空间群（space group）。该结构为三维骨架结构。体系中存在两种不等价的Dy³+位点。在第一种Dy³+位点中，Dy³+与六个O²-配位，形成兼具共角和共边连接的DyO₆八面体（octahedra）。共角八面体的倾斜角范围为21°~65°，Dy-O键长分布在2.24~2.33 Å之间。在第二种Dy³+位点中，Dy³+同样与六个O²-配位，形成兼具共角和共边连接的DyO₆八面体，共角八面体的倾斜角范围为21°~65°，Dy-O键长分布在2.24~2.32 Å之间。
体系中存在两种不等价的Cu²+位点。在第一种Cu²+位点中，Cu²+以矩形跷跷板型配位模式与四个O²-结合，Cu-O键长分布在1.95~2.02 Å之间。在第二种Cu²+位点中，Cu²+同样以矩形跷跷板型配位模式与四个O²-结合，Cu-O键长分布在1.95~2.02 Å之间。
体系中存在五种不等价的O²-位点。在第一种O²-位点中，O²-与两个等价的Dy³+和两个Cu²+配位，形成ODy₂Cu₂三角锥（trigonal pyramids），该三角锥与六个ODy₃Cu四面体（tetrahedra）共角、与两个等价的ODy₂Cu₂三角锥共角，同时与一个ODy₃Cu四面体和一个ODy₂Cu₂三角锥共享边。在第二种O²-位点中，O²-以畸变跷跷板型配位模式与两个Dy³+和两个Cu²+结合。在第三种O²-位点中，O²-与两个等价的Dy³+和两个Cu²+配位，形成畸变的ODy₂Cu₂三角锥，该三角锥与六个ODy₃Cu四面体共角、与两个等价的ODy₂Cu₂三角锥共角，同时与一个ODy₃Cu四面体和一个ODy₂Cu₂三角锥共享边。在第四种O²-位点中，O²-与三个Dy³+和一个Cu²+配位，形成ODy₃Cu四面体，该四面体与六个ODy₃Cu四面体共角、与六个ODy₂Cu₂三角锥共角，同时与一个ODy₂Cu₂三角锥共享边。在第五种O²-位点中，O²-与三个Dy³+和一个Cu²+配位，形成ODy₃Cu四面体，该四面体与六个ODy₃Cu四面体共角、与六个ODy₂Cu₂三角锥共角，同时与一个ODy₂Cu₂三角锥共享边。