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DOE OSTI2020

Materials Data on Nb6(Pb2O5)5 by Materials Project

Nb6(Pb2O5)5 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two PbO6 octahedra, corners with four NbO6 octahedra, and an edgeedge with one PbO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 20–66°. There are a spread of Nb–O bond distances ranging from 1.93–2.16 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent PbO6 octahedra, corners with four NbO6 octahedra, and edges with two equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 28–75°. There are a spread of Nb–O bond distances ranging from 1.92–2.17 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two PbO6 octahedra, corners with four NbO6 octahedra, and an edgeedge with one PbO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 24–60°. There are a spread of Nb–O bond distances ranging from 1.88–2.23 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent PbO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–59°. 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 two PbO6 octahedra, corners with four NbO6 octahedra, and an edgeedge with one PbO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 20–62°. There are a spread of Nb–O bond distances ranging from 1.91–2.18 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two PbO6 octahedra, corners with four NbO6 octahedra, and an edgeedge with one PbO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 24–59°. There are a spread of Nb–O bond distances ranging from 1.88–2.22 Å. There are ten inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–75°. There are a spread of Pb–O bond distances ranging from 2.43–2.64 Å. In the second Pb2+ site, Pb2+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Pb–O bond distances ranging from 2.21–2.27 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 2.39–2.86 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–3.04 Å. In the fifth 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 2.38–3.15 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 2.36–3.09 Å. In the seventh Pb2+ site, Pb2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–3.14 Å. In the eighth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share edges with six NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.25–3.07 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 2.39–3.17 Å. In the tenth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–3.23 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 4-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 distorted single-bond geometry to one Nb5+ and three Pb2+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Pb2+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two 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 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the eighteenth O2- site, O2- is bonded to four Pb2+ atoms to form edge-sharing OPb4 tetrahedra. In the nineteenth O2- site, O2- is bonded to one Nb5+ and three Pb2+ atoms to form distorted ONbPb3 tetrahedra that share a cornercorner with one ONbPb3 tetrahedra and an edgeedge with one OPb4 tetrahedra. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the twenty-first O2- site, O2- is bonded to one Nb5+ and three Pb2+ atoms to form distorted ONbPb3 tetrahedra that share a cornercorner with one ONbPb3 tetrahedra and an edgeedge with one OPb4 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and one Pb2+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Nb6(Pb2O5)5 by Materials Project

Nb6(Pb2O5)5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two PbO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–58°. There are a spread of Nb–O bond distances ranging from 1.91–2.19 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent PbO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Nb–O bond distances ranging from 1.92–2.14 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two PbO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–65°. There are a spread of Nb–O bond distances ranging from 1.91–2.18 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent PbO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–73°. There are a spread of Nb–O bond distances ranging from 1.93–2.16 Å. There are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Pb–O bond distances ranging from 2.22–2.28 Å. In the second Pb2+ site, Pb2+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–73°. There are a spread of Pb–O bond distances ranging from 2.45–2.60 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 2.37–3.16 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 2.41–3.23 Å. In the fifth Pb2+ site, Pb2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–3.12 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.38 Å) and two longer (2.74 Å) Pb–O bond lengths. In the seventh 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 2.27–3.13 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.79 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Pb2+ atom. 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 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded to one Nb5+ and three Pb2+ atoms to form distorted corner-sharing ONbPb3 tetrahedra. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the twelfth O2- site, O2- is bonded to one Nb5+ and three Pb2+ atoms to form distorted corner-sharing ONbPb3 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and one Pb2+ atom. In the fourteenth O2- site, O2- is bonded to four Pb2+ atoms to form edge-sharing OPb4 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Nb5+ and three Pb2+ atoms to form distorted ONbPb3 tetrahedra that share corners with two equivalent ONbPb3 tetrahedra and an edgeedge with one OPb4 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗