Materials Data on SrSm2O4 by Materials Project

Abstract

SrSm2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–2.94 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SmO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Sm–O bond distances ranging from 2.32–2.41 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SmO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Sm–O bond distances ranging from 2.27–2.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Sm3+ atoms. In the second O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Sm3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Sm3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Sm3+ atoms to form a mixture of edge and corner-sharing OSr2Sm3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Sm3+ atoms.