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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on VP2Pb2O9 by Materials Project

Pb2VO(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.48 Å. There are two inequivalent Pb2+ sites. In the first 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 2.47–2.81 Å. In the second 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 2.37–3.02 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+, one Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one V4+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Pb2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Pb2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one V4+, one Pb2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3P4Pb2O17 by Materials Project

V3Pb2P4O17 crystallizes in the monoclinic C2/c 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 six O2- atoms to form VO6 octahedra that share corners with two equivalent PbO8 hexagonal bipyramids and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.99–2.11 Å. In the second V+3.33+ site, V+3.33+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.06 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 PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.98–2.09 Å. In the fourth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent PbO8 hexagonal bipyramids, corners with six PO4 tetrahedra, and edges with two equivalent PbO8 hexagonal bipyramids. There are a spread of V–O bond distances ranging from 2.00–2.14 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share corners with three VO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Pb–O bond distances ranging from 2.51–3.08 Å. In the second 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 2.43–3.04 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PbO8 hexagonal bipyramids, corners with three VO6 octahedra, and an edgeedge with one PbO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and an edgeedge with one PbO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PbO8 hexagonal bipyramid and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one V+3.33+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one V+3.33+, one Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V+3.33+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one V+3.33+, one Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one V+3.33+, one Pb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.33+, one Pb2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one V+3.33+, one Pb2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+3.33+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.33+, one Pb2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.33+, one Pb2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V+3.33+ and one Pb2+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.33+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3P4PbO17 by Materials Project

V3PbP4O17 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of V–O bond distances ranging from 1.68–2.16 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of V–O bond distances ranging from 1.67–2.29 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of V–O bond distances ranging from 1.68–2.16 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.60–3.06 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–51°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–53°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–48°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+, one Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent V4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+, one Pb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Pb2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Pb2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Pb2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two V4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Pb2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to two V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VPPb3O8 by Materials Project

VPb3PO8 crystallizes in the trigonal R3m space group. The structure is three-dimensional. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.73 Å) and three longer (1.74 Å) V–O bond length. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted single-bond geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–3.07 Å. In the second Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.92 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.58 Å) and three longer (2.68 Å) Pb–O bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one V5+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Pb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ and four Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2P2PbO10 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↗
DOE OSTI2020

Materials Data on VP3(Pb3O8)2 by Materials Project

VP3(Pb3O8)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–1.77 Å. There are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.66 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–3.29 Å. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.38 Å) and one longer (2.44 Å) Pb–O bond lengths. 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 2.37–2.96 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–3.21 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.59–3.22 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.56–1.58 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VP2PbO8 by Materials Project

VPbP2O8 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of V–O bond distances ranging from 1.68–2.15 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.87 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent V4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Pb2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+, one Pb2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VPPbO6 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↗
DOE OSTI2020

Materials Data on V2P4PbO14 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↗
DOE OSTI2020

Materials Data on VPPbO6 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↗
DOE OSTI2020

Materials Data on VPPbO7 by Materials Project

VPbPO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.71–2.11 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–2.23 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.73 Å. In the second Pb4+ site, Pb4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.76 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one Pb4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Pb4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two equivalent Pb4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two equivalent Pb4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb4+ atoms.

36 MATERIALS SCIENCE↗