Materials Data on Er2Sc2O5 by Materials Project

Abstract

Er2Sc2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Er–O bond lengths are 2.64 Å. In the second Er3+ site, Er3+ is bonded to twelve O2- atoms to form ErO12 cuboctahedra that share corners with four equivalent ErO12 cuboctahedra, faces with four equivalent ErO12 cuboctahedra, and faces with eight equivalent ScO5 square pyramids. There are eight shorter (2.83 Å) and four longer (2.86 Å) Er–O bond lengths. Sc2+ is bonded to five O2- atoms to form ScO5 square pyramids that share corners with five equivalent ScO5 square pyramids and faces with four equivalent ErO12 cuboctahedra. There are one shorter (2.00 Å) and four longer (2.02 Å) Sc–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Er3+ and two equivalent Sc2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Er3+ and two equivalent Sc2+ atoms.