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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on V6PbO11 by Materials Project

PbV6O11 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to five O2- atoms to form corner-sharing VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of V–O bond distances ranging from 1.91–2.39 Å. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, and edges with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of V–O bond distances ranging from 1.95–2.05 Å. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra, corners with three equivalent VO5 trigonal bipyramids, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are three shorter (2.04 Å) and three longer (2.07 Å) V–O bond lengths. In the fourth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra, corners with three equivalent VO5 trigonal bipyramids, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.00 Å) and three longer (2.06 Å) V–O bond lengths. Pb2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–3.23 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three V+3.33+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.33+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four V+3.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four V+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2PbO6 by Materials Project

PbV2O6 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.86 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There is two shorter (1.69 Å) and two longer (1.84 Å) V–O bond length. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.38 Å) and two longer (2.48 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (3.10 Å) Pb–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two V5+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V6PbO15 by Materials Project

V6PbO15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one PbO7 pentagonal bipyramid. There are a spread of V–O bond distances ranging from 1.69–2.18 Å. In the second V+4.67+ site, V+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.29 Å. In the third V+4.67+ site, V+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.21 Å. In the fourth V+4.67+ site, V+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.38 Å. In the fifth V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.02 Å. In the sixth V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–1.98 Å. Pb2+ is bonded to seven O2- atoms to form distorted PbO7 pentagonal bipyramids that share a cornercorner with one VO6 octahedra and edges with two equivalent PbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Pb–O bond distances ranging from 2.41–2.80 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.67+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.67+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.67+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.67+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.67+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.67+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ and two equivalent Pb2+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.67+ and two equivalent Pb2+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.67+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.67+ and one Pb2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.67+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.67+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two V+4.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2Pb3O8 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗