Materials Data on Pb3O5 by Materials Project

Abstract

Pb3O5 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are twenty-four inequivalent Pb+3.33+ sites. In the first Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share corners with two equivalent PbO7 hexagonal pyramids, corners with four PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and edges with three PbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Pb–O bond distances ranging from 2.15–2.36 Å. In the second Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share corners with two equivalent PbO7 hexagonal pyramids, corners with four PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and edges with three PbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Pb–O bond distances ranging from 2.15–2.36 Å. In the third Pb+3.33+ site, Pb+3.33+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.78 Å. In the fourth Pb+3.33+ site, Pb+3.33+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 79–88°. There are a spread of Pb–O bond distances ranging from 2.34–2.81 Å. In the fifth Pb+3.33+ site, Pb+3.33+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.80 Å. In the sixth Pb+3.33+ site, Pb+3.33+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.10–2.67 Å. In the seventh Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share corners with two equivalent PbO7 hexagonal pyramids, corners with four PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and edges with three PbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Pb–O bond distances ranging from 2.15–2.36 Å. In the eighth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and an edgeedge with one PbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Pb–O bond distances ranging from 2.17–2.23 Å. In the ninth Pb+3.33+ site, Pb+3.33+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 78–87°. There are a spread of Pb–O bond distances ranging from 2.35–2.80 Å. In the tenth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and an edgeedge with one PbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Pb–O bond distances ranging from 2.17–2.22 Å. In the eleventh Pb+3.33+ site, Pb+3.33+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 79–88°. There are a spread of Pb–O bond distances ranging from 2.34–2.82 Å. In the twelfth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form PbO6 octahedra that share a cornercorner with one PbO7 hexagonal pyramid, corners with five PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and edges with two equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Pb–O bond distances ranging from 2.16–2.41 Å. In the thirteenth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and an edgeedge with one PbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Pb–O bond distances ranging from 2.18–2.23 Å. In the fourteenth Pb+3.33+ site, Pb+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.82 Å. In the fifteenth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form PbO6 octahedra that share a cornercorner with one PbO7 hexagonal pyramid, corners with five PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and edges with two equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Pb–O bond distances ranging from 2.16–2.41 Å. In the sixteenth Pb+3.33+ site, Pb+3.33+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 78–87°. There are a spread of Pb–O bond distances ranging from 2.34–2.79 Å. In the seventeenth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form PbO6 octahedra that share a cornercorner with one PbO7 hexagonal pyramid, corners with five PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and edges with two equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Pb–O bond distances ranging from 2.16–2.41 Å. In the eighteenth Pb+3.33+ site, Pb+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–3.08 Å. In the nineteenth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are two shorter (2.18 Å) and four longer (2.23 Å) Pb–O bond lengths. In the twentieth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are two shorter (2.18 Å) and four longer (2.22 Å) Pb–O bond lengths. In the twenty-first Pb+3.33+ site, Pb+3.33+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.10–2.66 Å. In the twenty-second Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share corners with two equivalent PbO7 hexagonal pyramids, corners with four PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and edges with three PbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Pb–O bond distances ranging from 2.15–2.36 Å. In the twenty-third Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form PbO6 octahedra that share a cornercorner with one PbO7 hexagonal pyramid, corners with five PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and edges with two equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Pb–O bond distances ranging from 2.16–2.41 Å. In the twenty-fourth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and an edgeedge with one PbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Pb–O bond distances ranging from 2.18–2.23 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb+3.33+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Pb+3.33+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Pb+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Pb+3.33+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the seventh O2- site, O2- is bonded to four Pb+3.33+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Pb+3.33+ atoms to form corner-sharing OPb4 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the eleventh O2- site, O2- is bonded to four Pb+3.33+ atoms to form distorted corner-sharing OPb4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Pb+3.33+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Pb+3.33+ atoms. In the sixteenth O2- site, O2- is bonded to four Pb+3.33+ atoms to form distorted corner-sharing OPb4 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to three Pb+3.33+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the twenty-second O2- site, O2- is bonded to four Pb+3.33+ atoms to form distorted corner-sharing OPb4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Pb+3.33+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the twenty-eighth O2- site, O2- is bonded to four Pb+3.33+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to four Pb+3.33+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to three Pb+3.33+ atoms. In the thirty-second O2- site, O2- is bonded to four Pb+3.33+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the thirty-fifth O2- site, O2- is bonded to four Pb+3.33+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the thirty-seventh O2- site, O2- is bonded to four Pb+3.33+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the thirty-eighth O2- site, O2- is bonded to four Pb+3.33+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the thirty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the fortieth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms.