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DOE OSTI2020

Materials Data on BaU2O7 by Materials Project

BaU2O7 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.91 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.91 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of U–O bond distances ranging from 1.90–2.36 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of U–O bond distances ranging from 1.90–2.36 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four U6+ atoms to form corner-sharing OU4 tetrahedra. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent U6+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one U6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaUO3 by Materials Project

BaUO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.35 Å. U4+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 20–24°. There are two shorter (2.25 Å) and four longer (2.26 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent U4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent U4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba23U8O48 by Materials Project

Ba23U8O48 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded to six O atoms to form BaO6 octahedra that share corners with six UO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. All Ba–O bond lengths are 2.54 Å. In the second Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with four BaO6 octahedra, and faces with four UO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.07–3.46 Å. In the third Ba site, Ba is bonded to six equivalent O atoms to form BaO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.56 Å. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are three shorter (2.82 Å) and six longer (3.26 Å) Ba–O bond lengths. There are two inequivalent U sites. In the first U site, U is bonded to six equivalent O atoms to form UO6 octahedra that share corners with six equivalent BaO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.07 Å. In the second U site, U is bonded to six O atoms to form UO6 octahedra that share corners with five BaO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of U–O bond distances ranging from 2.05–2.16 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to five Ba and one U atom. In the second O site, O is bonded to four equivalent Ba and one U atom to form distorted edge-sharing OBa4U square pyramids. In the third O site, O is bonded in a distorted square co-planar geometry to three Ba and one U atom. In the fourth O site, O is bonded in a distorted linear geometry to five Ba and one U atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaUO4 by Materials Project

BaUO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.11 Å. U6+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of U–O bond distances ranging from 1.93–2.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent U6+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent U6+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one U6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2U2O7 by Materials Project

Ba2U2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to eight O2- atoms to form distorted BaO8 hexagonal bipyramids that share corners with two equivalent BaO8 hexagonal bipyramids, corners with two equivalent UO6 octahedra, and edges with six UO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ba–O bond distances ranging from 2.60–3.16 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.73 Å) and four longer (3.06 Å) Ba–O bond lengths. There are two inequivalent U5+ sites. In the first U5+ site, U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six UO6 octahedra and edges with four equivalent BaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–43°. There are four shorter (2.15 Å) and two longer (2.18 Å) U–O bond lengths. In the second U5+ site, U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent BaO8 hexagonal bipyramids, corners with four equivalent UO6 octahedra, and edges with two equivalent BaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are two shorter (2.07 Å) and four longer (2.23 Å) U–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent U5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two U5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one U5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2U2O3 by Materials Project

Ba2U2O3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a linear geometry to two O atoms. There are one shorter (2.75 Å) and one longer (2.86 Å) Ba–O bond lengths. In the second Ba site, Ba is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.97 Å. There are two inequivalent U sites. In the first U site, U is bonded in a T-shaped geometry to three O atoms. All U–O bond lengths are 2.16 Å. In the second U site, U is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are one shorter (2.16 Å) and two longer (2.18 Å) U–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded to two Ba and two equivalent U atoms to form a mixture of distorted edge and corner-sharing OBa2U2 trigonal pyramids. In the second O site, O is bonded to two equivalent Ba and two U atoms to form a mixture of distorted edge and corner-sharing OBa2U2 tetrahedra. In the third O site, O is bonded to two Ba and two equivalent U atoms to form distorted corner-sharing OBa2U2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba7U7O24 by Materials Project

Ba7U7O24 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.89 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.18 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.06 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.17 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.24 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–2.82 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.39 Å. There are seven inequivalent U+4.86+ sites. In the first U+4.86+ site, U+4.86+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of U–O bond distances ranging from 2.12–2.23 Å. In the second U+4.86+ site, U+4.86+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of U–O bond distances ranging from 2.02–2.32 Å. In the third U+4.86+ site, U+4.86+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 9–27°. There are a spread of U–O bond distances ranging from 2.15–2.24 Å. In the fourth U+4.86+ site, U+4.86+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 10–27°. There are a spread of U–O bond distances ranging from 2.03–2.32 Å. In the fifth U+4.86+ site, U+4.86+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of U–O bond distances ranging from 1.98–2.27 Å. In the sixth U+4.86+ site, U+4.86+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 10–28°. There are a spread of U–O bond distances ranging from 2.14–2.34 Å. In the seventh U+4.86+ site, U+4.86+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 9–26°. There are a spread of U–O bond distances ranging from 1.98–2.28 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one U+4.86+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two U+4.86+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one U+4.86+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two U+4.86+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two U+4.86+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two U+4.86+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one U+4.86+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two U+4.86+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two U+4.86+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+ and two U+4.86+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U+4.86+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.86+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two U+4.86+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.86+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.86+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one U+4.86+ atom. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+ and two U+4.86+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and two U+4.86+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two U+4.86+ atoms. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one U+4.86+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two U+4.86+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two U+4.86+ atoms. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one U+4.86+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two U+4.86+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba17U11O42 by Materials Project

Ba17U11O42 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.29 Å. In the second 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 2.73–3.30 Å. In the third Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.32 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.25 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.36 Å. In the sixth Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six UO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are four shorter (2.57 Å) and two longer (2.58 Å) Ba–O bond lengths. In the seventh Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six UO6 octahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are a spread of Ba–O bond distances ranging from 2.57–2.60 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.33 Å. In the ninth 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 2.64–3.26 Å. There are six inequivalent U+4.55+ sites. In the first U+4.55+ site, U+4.55+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent BaO6 octahedra and corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are two shorter (2.03 Å) and four longer (2.32 Å) U–O bond lengths. In the second U+4.55+ site, U+4.55+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of U–O bond distances ranging from 2.23–2.27 Å. In the third U+4.55+ site, U+4.55+ is bonded to six O2- atoms to form UO6 octahedra that share corners with three equivalent BaO6 octahedra and corners with three UO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of U–O bond distances ranging from 2.05–2.35 Å. In the fourth U+4.55+ site, U+4.55+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of U–O bond distances ranging from 2.23–2.26 Å. In the fifth U+4.55+ site, U+4.55+ is bonded to six O2- atoms to form UO6 octahedra that share corners with three BaO6 octahedra and corners with three UO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of U–O bond distances ranging from 2.05–2.34 Å. In the sixth U+4.55+ site, U+4.55+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two BaO6 octahedra and corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of U–O bond distances ranging from 2.08–2.31 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one U+4.55+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one U+4.55+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one U+4.55+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one U+4.55+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one U+4.55+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one U+4.55+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one U+4.55+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one U+4.55+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one U+4.55+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3UO6 by Materials Project

Ba3UO6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, 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, faces with four equivalent BaO6 octahedra, and faces with four equivalent UO6 octahedra. All Ba–O bond lengths are 3.28 Å. In the second Ba2+ site, Ba2+ is bonded to six equivalent O2- atoms to form BaO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.54 Å. U6+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent BaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.09 Å. O2- is bonded in a distorted linear geometry to five Ba2+ and one U6+ atom.

36 MATERIALS SCIENCE↗