Materials Data on Ba2Sr3Nb10O30 by Materials Project

Abstract

Ba2Sr3Nb10O30 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.40 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.15 Å. In the second 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 NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.67–2.90 Å. There are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ 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 8–39°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–45°. There are a spread of Nb–O bond distances ranging from 1.87–2.22 Å. In the third Nb5+ site, Nb5+ 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 8–45°. There are a spread of Nb–O bond distances ranging from 1.89–2.18 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 10–39°. There are a spread of Nb–O bond distances ranging from 1.86–2.22 Å. In the fifth Nb5+ site, Nb5+ 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 1.86–2.20 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–37°. There are a spread of Nb–O bond distances ranging from 1.87–2.20 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, two equivalent Sr2+, and two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Sr2+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Sr2+, and two equivalent Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two equivalent Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two equivalent Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two equivalent Nb5+ atoms.