Materials Data on Bi3Sb5Pb4O21 by Materials Project
Bi3Pb4Sb5O21 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to eight O2- atoms to form PbO8 hexagonal bipyramids that share edges with six SbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.47–2.67 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–2.97 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–3.01 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–3.00 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–3.03 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–3.03 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–3.07 Å. There are five inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are two shorter (2.02 Å) and four longer (2.03 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Sb–O bond distances ranging from 2.01–2.04 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and edges with two equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–46°. There are three shorter (2.01 Å) and three longer (2.02 Å) Sb–O bond lengths. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and edges with two equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Sb–O bond distances ranging from 2.00–2.03 Å. In the fifth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and edges with two equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Sb–O bond distances ranging from 2.00–2.02 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Pb2+, two Bi3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Pb2+, one Bi3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Pb2+, two Bi3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Pb2+, one Bi3+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Pb2+, two Bi3+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Pb2+, one Bi3+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Pb2+ and two Sb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Pb2+ and two Sb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Pb2+ and two Sb5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Pb2+ and two Sb5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Pb2+ and two Sb5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Pb2+ and two Sb5+ atoms. In the thirteenth O2- site, O2- is bonded to three Pb2+ and one Bi3+ atom to form distorted corner-sharing OBiPb3 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Pb2+ and two Bi3+ atoms to form distorted corner-sharing OBi2Pb2 tetrahedra. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Pb2+, one Bi3+, and two Sb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Pb2+, one Bi3+, and two Sb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Pb2+ and two Sb5+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and two Sb5+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Pb2+, one Bi3+, and two Sb5+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Pb2+, one Bi3+, and two Sb5+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Pb2+ and three Bi3+ atoms.