Materials Data on Ba5BiPb4O15 by Materials Project

Abstract

Ba5Pb4BiO15 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.46 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.43 Å. In the third Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.46 Å. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.43 Å. In the fifth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.46 Å. There are five inequivalent Pb sites. In the first Pb site, Pb is bonded to six O atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Pb–O bond distances ranging from 2.20–2.22 Å. In the second Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share corners with three equivalent PbO6 octahedra and corners with three equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are three shorter (2.19 Å) and three longer (2.25 Å) Pb–O bond lengths. In the third Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. All Pb–O bond lengths are 2.22 Å. In the fourth Pb site, Pb is bonded to six O atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are three shorter (2.20 Å) and three longer (2.22 Å) Pb–O bond lengths. In the fifth Pb site, Pb is bonded to six O atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. All Pb–O bond lengths are 2.21 Å. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six PbO6 octahedra. The corner-sharing octahedra tilt angles range from 12–18°. There are a spread of Bi–O bond distances ranging from 2.17–2.20 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the second O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the third O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the fourth O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the fifth O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the sixth O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the seventh O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the eighth O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the ninth O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the tenth O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the eleventh O site, O is bonded in a 5-coordinate geometry to four Ba and two Pb atoms. In the twelfth O site, O is bonded in a 5-coordinate geometry to four Ba and two Pb atoms. In the thirteenth O site, O is bonded in a 3-coordinate geometry to four Ba, one Pb, and one Bi atom. In the fourteenth O site, O is bonded in a 5-coordinate geometry to four Ba, one Pb, and one Bi atom. In the fifteenth O site, O is bonded in a 5-coordinate geometry to four Ba and two Pb atoms.