Materials Data on Ba2LaNb5O15 by Materials Project

Abstract

Ba2LaNb5O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.29 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share faces with two equivalent LaO12 cuboctahedra and faces with eight equivalent NbO6 octahedra. There are four shorter (2.73 Å) and eight longer (2.74 Å) La–O bond lengths. There are two inequivalent Nb+4.60+ sites. In the first Nb+4.60+ site, Nb+4.60+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–40°. There are a spread of Nb–O bond distances ranging from 1.98–2.06 Å. In the second Nb+4.60+ site, Nb+4.60+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–37°. There are two shorter (2.02 Å) and four longer (2.03 Å) Nb–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Nb+4.60+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Nb+4.60+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ and two equivalent Nb+4.60+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, one La3+, and two equivalent Nb+4.60+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent La3+ and two equivalent Nb+4.60+ atoms.