Materials Data on SrY2O4 by Materials Project

Abstract

SrY2O4 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 2.62–2.92 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Y–O bond distances ranging from 2.23–2.38 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Y3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Y3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Y3+ atoms to form a mixture of corner and edge-sharing OSr2Y3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Y3+ atoms.