Materials Data on Zr4FeBiPb4O15 by Materials Project

Abstract

Zr4FePb4BiO15 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. There are a spread of Zr–O bond distances ranging from 2.06–2.21 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are a spread of Zr–O bond distances ranging from 2.04–2.23 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 19–22°. There are a spread of Zr–O bond distances ranging from 2.06–2.21 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are a spread of Zr–O bond distances ranging from 2.06–2.21 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Fe–O bond distances ranging from 1.95–2.30 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.84 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.71 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.45–2.80 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.75 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.75 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Zr4+ and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Zr4+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two equivalent Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Zr4+, one Fe3+, one Pb2+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Zr4+, one Fe3+, and two Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Zr4+, one Fe3+, one Pb2+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+, one Pb2+, and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Zr4+, one Fe3+, and two equivalent Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+, one Pb2+, and one Bi3+ atom.