Materials Data on SrEr2O4 by Materials Project

Abstract

SrEr2O4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sr2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.32–2.57 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing ErO5 square pyramids. There are a spread of Er–O bond distances ranging from 2.10–2.35 Å. In the second Er3+ site, Er3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing ErO5 square pyramids. There are a spread of Er–O bond distances ranging from 2.14–2.32 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and three Er3+ atoms to form corner-sharing OSrEr3 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Er3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Er3+ atoms. In the fourth O2- site, O2- is bonded in a square co-planar geometry to two equivalent Sr2+ and two equivalent Er3+ atoms.