Materials Data on BaZr5Pb4O15 by Materials Project

Abstract

BaZr5Pb4O15 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight ZrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–3.33 Å. There are five inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six ZrO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Zr–O bond distances ranging from 2.07–2.25 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Zr–O bond distances ranging from 2.05–2.23 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Zr–O bond distances ranging from 2.05–2.23 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Zr–O bond distances ranging from 2.05–2.23 Å. In the fifth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six ZrO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Zr–O bond distances ranging from 2.04–2.22 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–3.10 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.41–3.12 Å. In the third Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.41–3.13 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–3.14 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and three equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and three equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and three equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and three equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Zr4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Zr4+, and two equivalent Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Zr4+, and one Pb2+ atom.