Materials Data on YErAl2O6 by Materials Project

Abstract

ErYAl2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.24–2.56 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.59 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 28–30°. There are a spread of Al–O bond distances ranging from 1.91–1.95 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Er3+, two equivalent Y3+, and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Er3+, one Y3+, and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Al3+ atoms to form distorted corner-sharing OY2Al2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Al3+ atoms to form distorted corner-sharing OEr2Al2 tetrahedra.