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DOE OSTI2020

Materials Data on Ba3W2O9 by Materials Project

Ba3W2O9 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with four equivalent WO6 octahedra, faces with eight equivalent BaO12 cuboctahedra, and faces with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 6–29°. There are a spread of Ba–O bond distances ranging from 2.87–3.09 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and a faceface with one WO6 octahedra. There is three shorter (1.85 Å) and three longer (2.11 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to four equivalent Ba2+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one W6+ atom.

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DOE OSTI2020

Materials Data on BaWO4 by Materials Project

BaWO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.79 Å) and four longer (2.83 Å) Ba–O bond lengths. W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.82 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one W6+ atom.

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DOE OSTI2020

Materials Data on Ba3WO6 by Materials Project

Ba3WO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.01 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–2.97 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.55–3.11 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.06 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.09 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.51–2.90 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.93–2.03 Å. In the second W6+ site, W6+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.85–2.01 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+ and one W6+ atom to form distorted corner-sharing OBa3W tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one W6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one W6+ atom. In the twelfth O2- site, O2- is bonded to three Ba2+ and one W6+ atom to form distorted corner-sharing OBa3W tetrahedra.

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DOE OSTI2020

Materials Data on Ba(WO3)6 by Materials Project

Ba(WO3)6 crystallizes in the trigonal P31m space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 3.04 Å. There are two inequivalent W+5.67+ sites. In the first W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of W–O bond distances ranging from 1.93–1.96 Å. In the second W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.93–1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent W+5.67+ atoms.

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DOE OSTI2020

Materials Data on Ba2WO6 by Materials Project

Ba2WO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.08 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.62–2.94 Å. W is bonded to six O atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.86–2.14 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to three Ba atoms. In the second O site, O is bonded in a 4-coordinate geometry to two Ba and two equivalent W atoms. In the third O site, O is bonded in a 4-coordinate geometry to three Ba and one W atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Ba and one W atom. In the fifth O site, O is bonded in a 4-coordinate geometry to three Ba and one W atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Ba and one W atom.

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DOE OSTI2020

Materials Data on Ba3WO6 by Materials Project

Ba3WO6 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.31 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.27 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.23 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.22 Å. In the fifth Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 13–35°. There are a spread of Ba–O bond distances ranging from 2.58–2.80 Å. In the sixth Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–22°. There are a spread of Ba–O bond distances ranging from 2.56–2.66 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six BaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–35°. There are a spread of W–O bond distances ranging from 1.93–2.04 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six BaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–25°. There are a spread of W–O bond distances ranging from 1.92–2.01 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one W6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one W6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and one W6+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one W6+ atom.

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DOE OSTI2020

Materials Data on BaWO4 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

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DOE OSTI2020

Materials Data on Ba2WO5 by Materials Project

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DOE OSTI2020

Materials Data on BaW6O19 by Materials Project

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DOE OSTI2020

Materials Data on Ba(WO3)6 by Materials Project

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DOE OSTI2020

Materials Data on BaWO4 by Materials Project

BaWO4 is Zircon-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are two shorter (2.79 Å) and six longer (2.80 Å) Ba–O bond lengths. W6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.82 Å) and two longer (1.83 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one W6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one W6+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on BaWO4 by Materials Project

BaWO4 is Zircon structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.73 Å) and four longer (2.94 Å) Ba–O bond lengths. W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.82 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one W6+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on BaWO3 by Materials Project

BaWO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent WO6 octahedra. All Ba–O bond lengths are 2.94 Å. W4+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 2.08 Å. O2- is bonded to four equivalent Ba2+ and two equivalent W4+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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DOE OSTI2020

Materials Data on BaWO4 by Materials Project

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DOE OSTI2020

Materials Data on BaWO2 by Materials Project

BaWO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form edge-sharing BaO6 octahedra. There are four shorter (2.71 Å) and two longer (2.81 Å) Ba–O bond lengths. W2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All W–O bond lengths are 2.23 Å. O2- is bonded to three equivalent Ba2+ and two equivalent W2+ atoms to form a mixture of distorted edge and corner-sharing OBa3W2 square pyramids.

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DOE OSTI2020

Materials Data on BaWO4 by Materials Project

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