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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on PbWO4 by Materials Project

PbWO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.83–2.36 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.83–2.37 Å. There are two inequivalent Pb2+ sites. In the first 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 2.52–2.81 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 2.52–2.82 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two W6+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two W6+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two W6+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two W6+ and two Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PbWO4 by Materials Project

PbWO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of W–O bond distances ranging from 1.84–2.20 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of W–O bond distances ranging from 1.80–2.19 Å. There are two inequivalent Pb2+ sites. In the first 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 2.49–3.09 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–3.28 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two W6+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two W6+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded to two equivalent W6+ and two Pb2+ atoms to form distorted edge-sharing OPb2W2 tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and three Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent W6+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PbWO4 by Materials Project

PbWO4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.83–2.12 Å. Pb2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–3.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent W6+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and four equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent W6+ and three equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PbWO4 by Materials Project

PbWO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.82 Å) and three longer (1.83 Å) W–O bond length. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.82 Å) and three longer (1.83 Å) W–O bond length. There are two inequivalent Pb2+ sites. In the first 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 2.62–2.75 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 2.58–2.86 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PbWO4 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 PbWO4 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 PbWO4 by Materials Project

PbWO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. W6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.82 Å) and three longer (1.83 Å) W–O bond length. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.61–2.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb2WO5 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 PbWO2 by Materials Project

WPbO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. W2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All W–O bond lengths are 2.19 Å. Pb2+ is bonded to six equivalent O2- atoms to form edge-sharing PbO6 octahedra. There are two shorter (2.57 Å) and four longer (2.63 Å) Pb–O bond lengths. O2- is bonded in a 5-coordinate geometry to two equivalent W2+ and three equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PbWO4 by Materials Project

PbWO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of W–O bond distances ranging from 1.86–2.14 Å. Pb2+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–2.62 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one W6+ and three equivalent Pb2+ atoms. In the third O2- site, O2- is bonded to one W6+ and three equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb3W tetrahedra. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms.

36 MATERIALS SCIENCE↗