Materials Data on Ho2Cu2O5 by Materials Project

Ho2Cu2O5 is Spinel-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing HoO6 octahedra. The corner-sharing octahedra tilt angles range from 22–64°. There are a spread of Ho–O bond distances ranging from 2.23–2.31 Å. In the second Ho3+ site, Ho3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing HoO6 octahedra. The corner-sharing octahedra tilt angles range from 22–64°. There are a spread of Ho–O bond distances ranging from 2.22–2.31 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 1.95–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ho3+ and one Cu2+ atom to form distorted OHo3Cu tetrahedra that share corners with six OHo3Cu tetrahedra, corners with six OHo2Cu2 trigonal pyramids, and an edgeedge with one OHo2Cu2 trigonal pyramid. In the second O2- site, O2- is bonded to three Ho3+ and one Cu2+ atom to form OHo3Cu tetrahedra that share corners with six OHo3Cu tetrahedra, corners with six OHo2Cu2 trigonal pyramids, and an edgeedge with one OHo2Cu2 trigonal pyramid. In the third O2- site, O2- is bonded to two equivalent Ho3+ and two Cu2+ atoms to form distorted OHo2Cu2 trigonal pyramids that share corners with six OHo3Cu tetrahedra, corners with two equivalent OHo2Cu2 trigonal pyramids, an edgeedge with one OHo3Cu tetrahedra, and an edgeedge with one OHo2Cu2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ho3+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Ho3+ and two Cu2+ atoms to form OHo2Cu2 trigonal pyramids that share corners with six OHo3Cu tetrahedra, corners with two equivalent OHo2Cu2 trigonal pyramids, an edgeedge with one OHo3Cu tetrahedra, and an edgeedge with one OHo2Cu2 trigonal pyramid.