DOI: 10.17188/1652351
title: Materials Data on Nb13(Pb3O10)5 by Materials Project

description: Nb13(Pb3O10)5 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are seven inequivalent Nb+4.92+ sites. In the first Nb+4.92+ site, Nb+4.92+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with six PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Nb–O bond distances ranging from 2.00–2.04 Å. In the second Nb+4.92+ site, Nb+4.92+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with four PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–44°. There are a spread of Nb–O bond distances ranging from 1.90–2.16 Å. In the third Nb+4.92+ site, Nb+4.92+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with six equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–43°. There are three shorter (2.00 Å) and three longer (2.06 Å) Nb–O bond lengths. In the fourth Nb+4.92+ site, Nb+4.92+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are three shorter (1.95 Å) and three longer (2.15 Å) Nb–O bond lengths. In the fifth Nb+4.92+ site, Nb+4.92+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with four PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–44°. There are a spread of Nb–O bond distances ranging from 1.93–2.13 Å. In the sixth Nb+4.92+ site, Nb+4.92+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are three shorter (1.95 Å) and three longer (2.14 Å) Nb–O bond lengths. In the seventh Nb+4.92+ site, Nb+4.92+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with six equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–44°. There are three shorter (1.98 Å) and three longer (2.08 Å) Nb–O bond lengths. There are seven inequivalent Pb+2.40+ sites. In the first Pb+2.40+ site, Pb+2.40+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with six PbO8 hexagonal bipyramids and edges with six NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.32–2.87 Å. In the second Pb+2.40+ site, Pb+2.40+ is bonded to eight O2- atoms to form PbO8 hexagonal bipyramids that share edges with six PbO8 hexagonal bipyramids and edges with six equivalent NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.43–2.78 Å. In the third Pb+2.40+ site, Pb+2.40+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with three equivalent PbO8 hexagonal bipyramids and edges with six equivalent NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.32–2.80 Å. In the fourth Pb+2.40+ site, Pb+2.40+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with six PbO8 hexagonal bipyramids and edges with six NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.31–2.82 Å. In the fifth Pb+2.40+ site, Pb+2.40+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.23–2.57 Å. In the sixth Pb+2.40+ site, Pb+2.40+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.22–3.07 Å. In the seventh Pb+2.40+ site, Pb+2.40+ is bonded to eight O2- atoms to form PbO8 hexagonal bipyramids that share edges with three equivalent PbO8 hexagonal bipyramids and edges with six equivalent NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.44–2.79 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb+4.92+ and two Pb+2.40+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Pb+2.40+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Nb+4.92+ and two equivalent Pb+2.40+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Pb+2.40+ atoms. In the fifth O2- site, O2- is bonded to four Pb+2.40+ atoms to form corner-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded to four Pb+2.40+ atoms to form corner-sharing OPb4 tetrahedra. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb+4.92+ and two Pb+2.40+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb+4.92+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb+4.92+ and two Pb+2.40+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb+4.92+ and one Pb+2.40+ atom. In the eleventh O2- site, O2- is bonded to four Pb+2.40+ atoms to form corner-sharing OPb4 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb+4.92+ and two equivalent Pb+2.40+ atoms. In the thirteenth O2- site, O2- is bonded to four Pb+2.40+ atoms to form corner-sharing OPb4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb+4.92+ and two equivalent Pb+2.40+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb+4.92+ and two equivalent Pb+2.40+ atoms. In the sixteenth O2- site, O2- is bonded to four Pb+2.40+ atoms to form corner-sharing OPb4 tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb+4.92+ and three Pb+2.40+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb+4.92+ and two equivalent Pb+2.40+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb+4.92+ and three Pb+2.40+ atoms. In the twentieth O2- site, O2- is bonded to four Pb+2.40+ atoms to form corner-sharing OPb4 tetrahedra. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb+4.92+ and two Pb+2.40+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb+4.92+ and two Pb+2.40+ atoms.