Materials Data on Yb2Cu2O5 by Materials Project

Yb2Cu2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing YbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 31–76°. There are a spread of Yb–O bond distances ranging from 2.26–2.45 Å. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing YbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.24–2.44 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 1.83–1.89 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 1.84–1.88 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Yb3+ and one Cu2+ atom to form distorted OYb3Cu tetrahedra that share corners with six OYb3Cu tetrahedra, corners with six OYb2Cu2 trigonal pyramids, and an edgeedge with one OYb2Cu2 trigonal pyramid. In the second O2- site, O2- is bonded to three Yb3+ and one Cu2+ atom to form distorted OYb3Cu tetrahedra that share corners with six OYb3Cu tetrahedra, corners with six OYb2Cu2 trigonal pyramids, and an edgeedge with one OYb2Cu2 trigonal pyramid. In the third O2- site, O2- is bonded to two equivalent Yb3+ and two Cu2+ atoms to form distorted OYb2Cu2 trigonal pyramids that share corners with six OYb3Cu tetrahedra, corners with two equivalent OYb2Cu2 trigonal pyramids, an edgeedge with one OYb3Cu tetrahedra, and an edgeedge with one OYb2Cu2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Yb3+ and two Cu2+ atoms to form distorted OYb2Cu2 trigonal pyramids that share corners with six OYb3Cu tetrahedra, corners with two equivalent OYb2Cu2 trigonal pyramids, an edgeedge with one OYb3Cu tetrahedra, and an edgeedge with one OYb2Cu2 trigonal pyramid.