Materials Data on Ba3Nb5O15 by Materials Project

Abstract

Ba3Nb5O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.30 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share faces with two equivalent BaO12 cuboctahedra and faces with eight equivalent NbO6 octahedra. There are eight shorter (2.84 Å) and four longer (2.85 Å) Ba–O bond lengths. There are two inequivalent Nb+4.80+ sites. In the first Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–39°. There are a spread of Nb–O bond distances ranging from 2.00–2.10 Å. In the second Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–36°. There are four shorter (2.01 Å) and two longer (2.02 Å) Nb–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ and two equivalent Nb+4.80+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Nb+4.80+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Ba2+ and two equivalent Nb+4.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two equivalent Nb+4.80+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Nb+4.80+ atoms.