Materials Data on Ba2NaSr2(SbO4)3 by Materials Project

Abstract

NaBa2Sr2(SbO4)3 crystallizes in the orthorhombic Cmce 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 and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are two shorter (2.25 Å) and four longer (2.28 Å) Na–O bond lengths. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.73–3.15 Å. Sr2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–3.09 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, corners with four SbO6 octahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are a spread of Sb–O bond distances ranging from 1.91–2.10 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, corners with four equivalent SbO6 octahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are two shorter (1.91 Å) and four longer (2.10 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Sr2+, and two equivalent Sb5+ atoms. In the second 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 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 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two Sb5+ atoms.