DOI: 10.17188/1707360
title: Materials Data on Nb10Pb14O39 by Materials Project

description: Nb10Pb14O39 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with five PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of Nb–O bond distances ranging from 1.97–2.08 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent PbO8 hexagonal bipyramids, and edges with four PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Nb–O bond distances ranging from 1.99–2.06 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and edges with four PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 28–48°. There are a spread of Nb–O bond distances ranging from 1.92–2.14 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and edges with two equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 28–48°. There are a spread of Nb–O bond distances ranging from 1.92–2.13 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent PbO8 hexagonal bipyramids, and edges with two PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 31–45°. There are a spread of Nb–O bond distances ranging from 1.95–2.11 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and edges with two equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of Nb–O bond distances ranging from 1.92–2.13 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and edges with two equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of Nb–O bond distances ranging from 1.93–2.13 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent PbO8 hexagonal bipyramids, and edges with four PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Nb–O bond distances ranging from 2.00–2.08 Å. There are ten 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 2.20–2.88 Å. In the second Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with two PbO7 hexagonal pyramids, and edges with six NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.33–2.88 Å. In the third 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 2.24–3.02 Å. In the fourth 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 2.24–3.13 Å. In the fifth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with two equivalent PbO8 hexagonal bipyramids, an edgeedge with one PbO7 hexagonal pyramid, and edges with six NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.23–2.79 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 2.23–2.84 Å. In the seventh Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with two equivalent PbO8 hexagonal bipyramids, edges with two PbO7 hexagonal pyramids, and edges with six NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.47–2.86 Å. In the eighth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with two equivalent PbO8 hexagonal bipyramids, an edgeedge with one PbO7 hexagonal pyramid, and edges with six NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.23–2.80 Å. In the ninth 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 2.35–3.09 Å. In the tenth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share edges with two equivalent PbO7 hexagonal pyramids and edges with four NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.34–2.98 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the seventh O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two equivalent Pb2+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ and two equivalent Pb2+ atoms. 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 2-coordinate geometry to two equivalent Nb5+ and two Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two equivalent Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the twentieth O2- site, O2- is bonded to four Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two Pb2+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ and two equivalent Pb2+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two equivalent Pb2+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Pb2+ atoms to form edge-sharing OPb4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ and two Pb2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two equivalent Pb2+ atoms. In the twenty-seventh O2- site, O2- is bonded to four Pb2+ atoms to form edge-sharing OPb4 tetrahedra.