Materials Data on La3Nd(GaO3)4 by Materials Project

Abstract

NdLa3(GaO3)4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Nd3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.78 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.80 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.79 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There is one shorter (1.99 Å) and five longer (2.00 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–23°. All Ga–O bond lengths are 2.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two equivalent La3+, and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Ga3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two equivalent La3+, and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Nd3+, one La3+, and two equivalent Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Ga3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Ga3+ atoms.