Materials Data on Er3SbO7 by Materials Project

Abstract

Er3SbO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent SbO6 octahedra, a cornercorner with one ErO7 pentagonal bipyramid, edges with two equivalent SbO6 octahedra, and edges with three equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of Er–O bond distances ranging from 2.20–2.44 Å. In the second Er3+ site, Er3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.31–2.79 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent ErO7 pentagonal bipyramids, and edges with four equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Sb–O bond distances ranging from 1.98–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Er3+ atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Sb5+ atoms to form a mixture of distorted edge and corner-sharing OEr2Sb2 tetrahedra. In the third O2- site, O2- is bonded to three Er3+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OEr3Sb tetrahedra. In the fourth O2- site, O2- is bonded to four Er3+ atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Sb5+ atom.