Materials Data on Ba4Bi(PbO4)3 by Materials Project

Abstract

Ba4Bi(PbO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first 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 2.73–3.34 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 2.74–3.35 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share corners with two equivalent PbO6 octahedra and corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–21°. All Pb–O bond lengths are 2.23 Å. In the second Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share corners with two equivalent BiO6 octahedra and corners with four equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–21°. There are four shorter (2.21 Å) and two longer (2.22 Å) Pb–O bond lengths. In the third Pb site, Pb is bonded to six O atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–21°. There are two shorter (2.20 Å) and four longer (2.22 Å) Pb–O bond lengths. 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 16–21°. There are four shorter (2.19 Å) and two longer (2.21 Å) Bi–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to three Ba and two Pb atoms. In the second O site, O is bonded in a 5-coordinate geometry to three Ba, one Pb, and one Bi atom. 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 and two Pb atoms.