DOI: 10.17188/1739217
title: Materials Data on Ba5BiPb4O15 by Materials Project

description: Ba5Pb4BiO15 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m 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 2.75–3.48 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.36 Å. In the third Ba site, Ba is bonded in a 12-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.36 Å. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.28 Å. In the fifth Ba site, Ba is bonded in a 12-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.37 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 13–22°. There are a spread of Pb–O bond distances ranging from 2.20–2.24 Å. In the second Pb site, Pb is bonded to six O atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. All Pb–O bond lengths are 2.21 Å. In the third Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share a cornercorner with one BiO6 octahedra and corners with five PbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–23°. There are a spread of Pb–O bond distances ranging from 2.19–2.26 Å. In the fourth Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share a cornercorner with one PbO6 octahedra and corners with five equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are one shorter (2.18 Å) and five longer (2.23 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 18–22°. 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 13–20°. There are a spread of Bi–O bond distances ranging from 2.17–2.19 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 4-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 and two Pb atoms. In the fourth O site, O is bonded in a 4-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, one Pb, and one Bi atom. In the sixth O site, O is bonded in a 5-coordinate geometry to four Ba, one Pb, and one Bi atom. In the seventh O site, O is bonded in a 5-coordinate geometry to three equivalent Ba, one Pb, and one Bi atom. In the eighth O site, O is bonded in a 5-coordinate geometry to three Ba and two Pb atoms. In the ninth O site, O is bonded in a 5-coordinate geometry to three Ba and two Pb atoms. In the tenth O site, O is bonded in a 5-coordinate geometry to three Ba and two Pb atoms.