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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 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↗