Materials Data on BaNaSr3(SbO4)3 by Materials Project

NaBaSr3(SbO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Na–O bond distances ranging from 2.24–2.29 Å. Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.18 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.19 Å. In the second Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.18 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–22°. There are a spread of Sb–O bond distances ranging from 1.91–2.11 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Sb–O bond distances ranging from 1.91–2.12 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, three Sr2+, and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two equivalent Ba2+, two equivalent Sr2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, four Sr2+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, one Ba2+, two Sr2+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two Sb5+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Sb5+ atoms.