Materials Data on SmGd3Al4O12 by Materials Project

Abstract

Gd3SmAl4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.63 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.62 Å. In the third Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.63 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.63 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There is three shorter (1.92 Å) and three longer (1.93 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There is four shorter (1.92 Å) and two longer (1.94 Å) Al–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+, one Sm3+, and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+, one Sm3+, and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two equivalent Al3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Gd3+, one Sm3+, and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Gd3+, one Sm3+, and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Gd3+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Gd3+, one Sm3+, and two Al3+ atoms.