Materials Data on BaSr3(SnO3)4 by Materials Project

Abstract

BaSr3(SnO3)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra and faces with eight SnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.73–3.25 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.96 Å. In the second 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 2.62–3.25 Å. In the third 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 2.66–3.20 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–21°. There are a spread of Sn–O bond distances ranging from 2.08–2.11 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–21°. There are a spread of Sn–O bond distances ranging from 2.08–2.11 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three Sr2+, and two Sn4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Sr2+, and two Sn4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three Sr2+, and two Sn4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Sr2+, and two Sn4+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing OBa2Sr2Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the sixth O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing OBa2Sr2Sn2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the seventh O2- site, O2- is bonded to four Sr2+ and two equivalent Sn4+ atoms to form distorted corner-sharing OSr4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Sn4+ atoms.