DOE OSTI2020
PbNb2O6 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are ten inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Nb–O bond distances ranging from 1.84–2.42 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–39°. There are a spread of Nb–O bond distances ranging from 1.85–2.38 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–28°. There are a spread of Nb–O bond distances ranging from 1.84–2.28 Å. In the fourth 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 1.82–2.39 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–46°. There are a spread of Nb–O bond distances ranging from 1.86–2.33 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 1.84–2.50 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 9–38°. There are a spread of Nb–O bond distances ranging from 1.92–2.16 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–38°. There are a spread of Nb–O bond distances ranging from 1.80–2.36 Å. In the ninth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–38°. There are a spread of Nb–O bond distances ranging from 1.88–2.25 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–46°. There are a spread of Nb–O bond distances ranging from 1.88–2.19 Å. There are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.49–3.02 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.58–2.87 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to three O2- atoms. There are one shorter (2.40 Å) and two longer (2.44 Å) Pb–O bond lengths. 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 2.39–2.98 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Pb–O bond distances ranging from 2.45–3.25 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Nb5+ and two equivalent Pb2+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two equivalent Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Nb5+ and two equivalent Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two equivalent Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Pb2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and two Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two equivalent Pb2+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and four Pb2+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two equivalent Pb2+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Nb5+ and two equivalent Pb2+ atoms. In the twenty-third O2- site, O2- is bonded to two Nb5+ and two equivalent Pb2+ atoms to form distorted corner-sharing ONb2Pb2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Nb5+ and two equivalent Pb2+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Nb5+ and two equivalent Pb2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and one Pb2+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two Pb2+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Nb5+ and two equivalent Pb2+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Pb2+ atom.