Materials Data on Sr3Nb5O15 by Materials Project

Abstract

Sr3Nb5O15 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share faces with two equivalent SrO12 cuboctahedra and faces with eight equivalent NbO6 octahedra. There are eight shorter (2.76 Å) and four longer (2.80 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.74–2.91 Å. 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 corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. There are a spread of Nb–O bond distances ranging from 1.99–2.02 Å. In the second 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 SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–44°. There are a spread of Nb–O bond distances ranging from 1.99–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two equivalent Nb+4.80+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Nb+4.80+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Nb+4.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and two equivalent Nb+4.80+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two equivalent Nb+4.80+ atoms.