DOI: 10.17188/1286367
title: Materials Data on Nb10Pb14O39 by Materials Project

description: Nb10Pb14O39 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are ten inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share a cornercorner with one NbO6 octahedra, a cornercorner with one PbO5 trigonal bipyramid, and corners with two equivalent NbO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 16°. There are a spread of Nb–O bond distances ranging from 1.88–2.14 Å. In the second Nb5+ site, Nb5+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share a cornercorner with one NbO6 octahedra and a cornercorner with one PbO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of Nb–O bond distances ranging from 1.87–2.10 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.90–2.25 Å. In the fourth Nb5+ site, Nb5+ is bonded to five O2- atoms to form corner-sharing NbO5 trigonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.87–2.19 Å. In the fifth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.42 Å. In the sixth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.38 Å. In the seventh Nb5+ site, Nb5+ is bonded to five O2- atoms to form corner-sharing NbO5 trigonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.86–2.13 Å. In the eighth Nb5+ site, Nb5+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share an edgeedge with one PbO5 trigonal bipyramid. There are a spread of Nb–O bond distances ranging from 1.83–2.08 Å. In the ninth Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nb–O bond distances ranging from 1.85–2.18 Å. In the tenth Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share a cornercorner with one PbO5 trigonal bipyramid and corners with two equivalent NbO5 trigonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.84–1.93 Å. There are fourteen inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.15–2.31 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.90 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 2.36–2.91 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.56 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–3.17 Å. In the sixth 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 2.36–3.15 Å. In the seventh 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 2.25–2.87 Å. In the eighth 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 2.30–3.07 Å. In the ninth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.78 Å. In the tenth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.93 Å. In the eleventh Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.97 Å. In the twelfth Pb2+ site, Pb2+ is bonded to five O2- atoms to form distorted PbO5 trigonal bipyramids that share a cornercorner with one NbO4 tetrahedra, corners with two NbO5 trigonal bipyramids, and an edgeedge with one NbO5 trigonal bipyramid. There are a spread of Pb–O bond distances ranging from 2.34–2.81 Å. In the thirteenth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.16–2.42 Å. In the fourteenth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–3.00 Å. There are thirty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Nb5+ and one Pb2+ atom. In the tenth O2- site, O2- is bonded to four Pb2+ atoms to form distorted edge-sharing OPb4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Pb2+ atoms to form distorted edge-sharing OPb4 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Nb5+ and one Pb2+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and two Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Pb2+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one Pb2+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one Pb2+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one Pb2+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Pb2+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Pb2+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Pb2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and two Pb2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and one Pb2+ atom. In the twenty-eighth O2- site, O2- is bonded to four Pb2+ atoms to form OPb4 tetrahedra that share a cornercorner with one ONb3Pb trigonal pyramid and an edgeedge with one OPb4 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to four Pb2+ atoms to form distorted edge-sharing OPb4 tetrahedra. In the thirtieth O2- site, O2- is bonded to three Nb5+ and one Pb2+ atom to form distorted corner-sharing ONb3Pb trigonal pyramids. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+ and two Pb2+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and one Pb2+ atom. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Pb2+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and three Pb2+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Pb2+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Pb2+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Pb2+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and one Pb2+ atom.