Materials Data on Sr8SnPb3O16 by Materials Project

Abstract

Sr8Pb3SnO16 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.37–3.03 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.03 Å. In the third Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.37–3.03 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded to six O2- atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.18 Å) Pb–O bond lengths. In the second Pb4+ site, Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.15 Å) and four longer (2.18 Å) Pb–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent PbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–O bond lengths are 2.08 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to five Sr2+ and one Sn4+ atom. In the second O2- site, O2- is bonded to five Sr2+ and one Pb4+ atom to form distorted OSr5Pb octahedra that share corners with seventeen OSr4Pb2 octahedra, edges with four equivalent OSr5Pb octahedra, and faces with four equivalent OSr4SnPb octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to five Sr2+ and one Pb4+ atom to form distorted OSr5Pb octahedra that share corners with seventeen OSr5Pb octahedra, edges with six OSr5Pb octahedra, and faces with four equivalent OSr4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+, one Pb4+, and one Sn4+ atom to form distorted OSr4SnPb octahedra that share corners with ten OSr5Pb octahedra, edges with two equivalent OSr4SnPb octahedra, and faces with six OSr5Pb octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fifth O2- site, O2- is bonded to four Sr2+ and two equivalent Pb4+ atoms to form a mixture of face, edge, and corner-sharing OSr4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°.