Materials Data on Tb2Cu2O5 by Materials Project

Tb2Cu2O5 is Spinel-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TbO6 octahedra. The corner-sharing octahedra tilt angles range from 23–65°. There are a spread of Tb–O bond distances ranging from 2.25–2.34 Å. In the second Tb3+ site, Tb3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TbO6 octahedra. The corner-sharing octahedra tilt angles range from 23–65°. There are a spread of Tb–O bond distances ranging from 2.25–2.33 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 1.94–2.01 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 1.94–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tb3+ and two Cu2+ atoms to form OTb2Cu2 trigonal pyramids that share corners with six OTb3Cu tetrahedra, corners with two equivalent OTb2Cu2 trigonal pyramids, an edgeedge with one OTb3Cu tetrahedra, and an edgeedge with one OTb2Cu2 trigonal pyramid. In the second O2- site, O2- is bonded to three Tb3+ and one Cu2+ atom to form OTb3Cu tetrahedra that share corners with six OTb3Cu tetrahedra, corners with six OTb2Cu2 trigonal pyramids, and an edgeedge with one OTb2Cu2 trigonal pyramid. In the third O2- site, O2- is bonded to two equivalent Tb3+ and two Cu2+ atoms to form distorted OTb2Cu2 trigonal pyramids that share corners with six OTb3Cu tetrahedra, corners with two equivalent OTb2Cu2 trigonal pyramids, an edgeedge with one OTb3Cu tetrahedra, and an edgeedge with one OTb2Cu2 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Tb3+ and one Cu2+ atom to form OTb3Cu tetrahedra that share corners with six OTb3Cu tetrahedra, corners with six OTb2Cu2 trigonal pyramids, and an edgeedge with one OTb2Cu2 trigonal pyramid. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Tb3+ and two Cu2+ atoms.