Materials Data on Nd3GdAl4O12 by Materials Project

Abstract

GdNd3Al4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Gd3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.79 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–3.00 Å. In the second Nd3+ site, Nd3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–3.00 Å. In the third Nd3+ site, Nd3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–3.00 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 17–24°. There are a spread of Al–O bond distances ranging from 1.91–1.93 Å. 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 17–21°. There are a spread of Al–O bond distances ranging from 1.91–1.93 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+, three Nd3+, and two Al3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Nd3+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+, three Nd3+, and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+, three Nd3+, and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Nd3+ and two equivalent Al3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Nd3+ and two equivalent Al3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Gd3+, two equivalent Nd3+, and two equivalent Al3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+, two equivalent Nd3+, and two equivalent Al3+ atoms.