Materials Data on Y2Cu2O5 by Materials Project

Y2Cu2O5 is Spinel-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 23–64°. There are a spread of Y–O bond distances ranging from 2.24–2.33 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 23–64°. There are a spread of Y–O bond distances ranging from 2.24–2.33 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 1.94–2.02 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 1.94–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Y3+ and one Cu2+ atom to form distorted OY3Cu tetrahedra that share corners with six OY3Cu tetrahedra, corners with six OY2Cu2 trigonal pyramids, and an edgeedge with one OY2Cu2 trigonal pyramid. In the second O2- site, O2- is bonded to three Y3+ and one Cu2+ atom to form OY3Cu tetrahedra that share corners with six OY3Cu tetrahedra, corners with six OY2Cu2 trigonal pyramids, and an edgeedge with one OY2Cu2 trigonal pyramid. In the third O2- site, O2- is bonded to two equivalent Y3+ and two Cu2+ atoms to form distorted OY2Cu2 trigonal pyramids that share corners with six OY3Cu tetrahedra, corners with two equivalent OY2Cu2 trigonal pyramids, an edgeedge with one OY3Cu tetrahedra, and an edgeedge with one OY2Cu2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Y3+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Y3+ and two Cu2+ atoms to form OY2Cu2 trigonal pyramids that share corners with six OY3Cu tetrahedra, corners with two equivalent OY2Cu2 trigonal pyramids, an edgeedge with one OY3Cu tetrahedra, and an edgeedge with one OY2Cu2 trigonal pyramid.