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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sb2Pb2O7 by Materials Project

Pb2Sb2O7 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are two 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 2.45–2.73 Å. In the second Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share corners with two equivalent PbO8 hexagonal bipyramids, corners with two equivalent SbO6 octahedra, and edges with six SbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Pb–O bond distances ranging from 2.47–2.93 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and edges with four equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Sb–O bond distances ranging from 2.01–2.04 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent PbO8 hexagonal bipyramids, corners with four equivalent SbO6 octahedra, and edges with two equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Sb–O bond distances ranging from 1.96–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Pb2+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pb2+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pb2+ and two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Pb2+ and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2Pb2O7 by Materials Project

Pb2Sb2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pb2+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Pb–O bond lengths are 2.50 Å. Sb5+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.17 Å) and two longer (2.33 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pb2+ and two equivalent Sb5+ atoms to form a mixture of distorted corner and edge-sharing OSb2Pb2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Sb5+ atoms to form a mixture of corner and edge-sharing OSb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2Pb2O7 by Materials Project

Pb2Sb2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–3.22 Å. In the second Pb2+ site, Pb2+ is bonded in a distorted linear geometry to two O2- atoms. Both Pb–O bond lengths are 1.72 Å. In the third Pb2+ site, Pb2+ is bonded in a linear geometry to two O2- atoms. Both Pb–O bond lengths are 1.66 Å. In the fourth Pb2+ site, Pb2+ is bonded in a distorted linear geometry to two O2- atoms. Both Pb–O bond lengths are 2.05 Å. There are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a distorted linear geometry to four O2- atoms. There is two shorter (1.43 Å) and two longer (2.49 Å) Sb–O bond length. In the second Sb5+ site, Sb5+ is bonded in a 4-coordinate geometry to four O2- atoms. There is two shorter (1.58 Å) and two longer (2.01 Å) Sb–O bond length. In the third Sb5+ site, Sb5+ is bonded in a distorted linear geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 1.72–2.54 Å. In the fourth Sb5+ site, Sb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.22 Å) and two longer (2.54 Å) Sb–O bond lengths. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pb2+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pb2+ and two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Pb2+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pb2+ and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and two Sb5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Pb2+ and two Sb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pb2+ and two Sb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and two Sb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb2+ and one Sb5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb2+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗