Materials Data on Ba3BiPb2O9 by Materials Project

Abstract

Ba3Pb2BiO9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with two equivalent BiO6 octahedra, and faces with six PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–3.38 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 2.80–3.39 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 2.78–3.42 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 six PbO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–16°. All Pb–O bond lengths are 2.20 Å. In the second Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share a cornercorner with one PbO6 octahedra, corners with five equivalent BiO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are a spread of Pb–O bond distances ranging from 2.19–2.22 Å. In the third Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent PbO6 octahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–16°. There are four shorter (2.20 Å) and two longer (2.21 Å) Pb–O bond lengths. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six PbO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are three shorter (2.18 Å) and three longer (2.19 Å) Bi–O bond lengths. There are nine inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the second O site, O is bonded in a 5-coordinate geometry to four Ba, one Pb, and one Bi atom. 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 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, one Pb, and one Bi atom. 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 equivalent Ba, one Pb, and one Bi atom. 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 and two Pb atoms.