Materials Data on EuEr2O4 by Materials Project

Abstract

Er2EuO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ErO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Er–O bond distances ranging from 2.20–2.35 Å. In the second Er3+ site, Er3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ErO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Er–O bond distances ranging from 2.24–2.32 Å. Eu2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.58–2.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Er3+ and two equivalent Eu2+ atoms to form a mixture of distorted corner and edge-sharing OEu2Er3 trigonal bipyramids. In the second O2- site, O2- is bonded to three equivalent Er3+ and two equivalent Eu2+ atoms to form a mixture of corner and edge-sharing OEu2Er3 square pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Er3+ and two equivalent Eu2+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Er3+ and two equivalent Eu2+ atoms.