Materials Data on La3Nb8O24 by Materials Project

Abstract

La3Nb8O24 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.82 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, faces with three LaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.82 Å. There are two inequivalent Nb+4.88+ sites. In the first Nb+4.88+ site, Nb+4.88+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with three LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of Nb–O bond distances ranging from 1.94–2.09 Å. In the second Nb+4.88+ site, Nb+4.88+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with three LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Nb–O bond distances ranging from 1.94–2.09 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Nb+4.88+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Nb+4.88+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.88+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Nb+4.88+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Nb+4.88+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Nb+4.88+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.88+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one La3+ and two Nb+4.88+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Nb+4.88+ atoms.