Materials Data on Er2(SO4)3 by Materials Project

Abstract

Er2(SO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.20–2.24 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent ErO6 octahedra. The corner-sharing octahedra tilt angles range from 6–33°. All S–O bond lengths are 1.48 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent ErO6 octahedra. The corner-sharing octahedra tilt angles range from 15–26°. All S–O bond lengths are 1.48 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Er3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Er3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one S6+ atom.