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 trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.28 Å) and one longer (2.33 Å) Sr–O bond lengths. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.15 Å) and four longer (2.43 Å) Er–O bond lengths. In the second Er3+ site, Er3+ is bonded to five O2- atoms to form distorted edge-sharing ErO5 trigonal bipyramids. There are one shorter (2.05 Å) and four longer (2.27 Å) Er–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Er3+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to four 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 trigonal non-coplanar geometry to two equivalent Sr2+ and one Er3+ atom.