Materials Data on Tm2Cu2O5 by Materials Project

Tm2Cu2O5 is Spinel-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 20–64°. There are a spread of Tm–O bond distances ranging from 2.20–2.27 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 20–64°. There are a spread of Tm–O bond distances ranging from 2.20–2.28 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted 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 distorted 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 three Tm3+ and one Cu2+ atom to form distorted OTm3Cu tetrahedra that share corners with six OTm3Cu tetrahedra, corners with six OTm2Cu2 trigonal pyramids, and an edgeedge with one OTm2Cu2 trigonal pyramid. In the second O2- site, O2- is bonded to three Tm3+ and one Cu2+ atom to form OTm3Cu tetrahedra that share corners with six OTm3Cu tetrahedra, corners with six OTm2Cu2 trigonal pyramids, and an edgeedge with one OTm2Cu2 trigonal pyramid. In the third O2- site, O2- is bonded to two equivalent Tm3+ and two Cu2+ atoms to form distorted OTm2Cu2 trigonal pyramids that share corners with six OTm3Cu tetrahedra, corners with two equivalent OTm2Cu2 trigonal pyramids, an edgeedge with one OTm3Cu tetrahedra, and an edgeedge with one OTm2Cu2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Tm3+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Tm3+ and two Cu2+ atoms to form OTm2Cu2 trigonal pyramids that share corners with six OTm3Cu tetrahedra, corners with two equivalent OTm2Cu2 trigonal pyramids, an edgeedge with one OTm3Cu tetrahedra, and an edgeedge with one OTm2Cu2 trigonal pyramid.