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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Building [U IV 70 (OH) 36 (O) 64 ] 4– oxocluster frameworks with sulfate, transition metals, and U V

Uranium (IV) oxide clusters, colloids, and materials are designed and studied for 1) nuclear materials applications, 2) understanding environmental fate and transport of actinides, and 3) exploring the complex bonding behavior of open-shell f-elements. U IV -oxyhydroxsulfate clusters are particularly relevant in industrial processes and in nature. Recent studies have shown that counter-cations to these polynuclear anions differentiate rich structural topologies in the solid-state. Here we present nine different structures with wheel-shaped [U 70 (OH) 36 (O) 64 (SO 4 ) 60 ] 4- (U 70 ) linked into 1-dimensional and 2-dimensional frameworks with sulfate, divalent transition metals (Cr II , Fe II , Co II , Ni II ) and U V . Here, the small-angle X-ray scattering of these phases dissolved in butylamine reveals differing supramolecular assembly of U 70 clusters, controlled primarily by sulfates. However, observed trends in transition metal linking guide future design of U 70 -materials with different topologies. Finally, U 70 linking via U IV -O-U V -O-U IV bridges presents a rare example of mixed oxidation state uranium oxides without disorder.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on UO2 by Materials Project

UO2 is Fluorite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.33–2.36 Å. In the second U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.34–2.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the third O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fourth O2- site, O2- is bonded to four equivalent U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UO3 by Materials Project

UO3 is Cementite structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.87–2.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent U6+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent U6+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent U6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UO3 by Materials Project

UO3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. U6+ is bonded to eight O2- atoms to form a mixture of corner and edge-sharing UO8 hexagonal bipyramids. There are a spread of U–O bond distances ranging from 2.07–2.36 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent U6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent U6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UO3 by Materials Project

UO3 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing UO6 octahedra. There are two shorter (1.91 Å) and four longer (2.23 Å) U–O bond lengths. In the second U6+ site, U6+ is bonded to six O2- atoms to form distorted corner-sharing UO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 26–52°. There are a spread of U–O bond distances ranging from 1.81–2.36 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three U6+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U3O8 by Materials Project

U3O8 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. U+5.33+ is bonded to six O2- atoms to form distorted corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 2–60°. There are a spread of U–O bond distances ranging from 2.08–2.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent U+5.33+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent U+5.33+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent U+5.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UO3 by Materials Project

UO3 is alpha Rhenium trioxide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. U6+ is bonded to six equivalent O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.08 Å. O2- is bonded in a linear geometry to two equivalent U6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U3O8 by Materials Project

U3O8 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. there are two inequivalent U+5.33+ sites. In the first U+5.33+ site, U+5.33+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All U–O bond lengths are 2.17 Å. In the second U+5.33+ site, U+5.33+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.09 Å) and six longer (2.30 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three U+5.33+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent U+5.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U3O8 by Materials Project

U3O8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent U+5.33+ sites. In the first U+5.33+ site, U+5.33+ is bonded to seven O2- atoms to form UO7 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, corners with three equivalent UO7 pentagonal bipyramids, an edgeedge with one UO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–49°. There are a spread of U–O bond distances ranging from 2.08–2.49 Å. In the second U+5.33+ site, U+5.33+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with four UO7 pentagonal bipyramids, and edges with two UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of U–O bond distances ranging from 2.08–2.17 Å. In the third U+5.33+ site, U+5.33+ is bonded to seven O2- atoms to form UO7 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, corners with three equivalent UO7 pentagonal bipyramids, an edgeedge with one UO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–49°. There are a spread of U–O bond distances ranging from 2.08–2.48 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two U+5.33+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two U+5.33+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent U+5.33+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three U+5.33+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three U+5.33+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three U+5.33+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three U+5.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UO3 by Materials Project

UO3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. U6+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.08 Å) and six longer (2.25 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent U6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent U6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UO3 by Materials Project

UO3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one UO8 hexagonal bipyramid and corners with five UO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of U–O bond distances ranging from 2.06–2.10 Å. In the second U6+ site, U6+ is bonded to eight O2- atoms to form UO8 hexagonal bipyramids that share corners with two equivalent UO8 hexagonal bipyramids, a cornercorner with one UO6 octahedra, and edges with two equivalent UO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of U–O bond distances ranging from 2.10–2.39 Å. In the third U6+ site, U6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.94–2.72 Å. In the fourth U6+ site, U6+ is bonded to five O2- atoms to form distorted UO5 trigonal bipyramids that share a cornercorner with one UO6 octahedra and corners with four equivalent UO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of U–O bond distances ranging from 2.06–2.21 Å. In the fifth U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with five UO6 octahedra and a cornercorner with one UO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of U–O bond distances ranging from 2.06–2.11 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two U6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two U6+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two U6+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two U6+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent U6+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent U6+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent U6+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent U6+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent U6+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent U6+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent U6+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U6+ and one O2- atom. The O–O bond length is 1.48 Å. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent U6+ and one O2- atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U5O11 by Materials Project

U5O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent U+4.40+ sites. In the first U+4.40+ site, U+4.40+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of U–O bond distances ranging from 2.17–2.72 Å. In the second U+4.40+ site, U+4.40+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.17–2.54 Å. In the third U+4.40+ site, U+4.40+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.20–2.51 Å. In the fourth U+4.40+ site, U+4.40+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.17–2.54 Å. In the fifth U+4.40+ site, U+4.40+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of U–O bond distances ranging from 2.17–2.72 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four U+4.40+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four U+4.40+ atoms. In the third O2- site, O2- is bonded to four U+4.40+ atoms to form a mixture of distorted edge and corner-sharing OU4 tetrahedra. In the fourth O2- site, O2- is bonded to four U+4.40+ atoms to form a mixture of distorted edge and corner-sharing OU4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four U+4.40+ atoms. In the sixth O2- site, O2- is bonded to four U+4.40+ atoms to form a mixture of distorted edge and corner-sharing OU4 tetrahedra. In the seventh O2- site, O2- is bonded to four U+4.40+ atoms to form a mixture of distorted edge and corner-sharing OU4 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four U+4.40+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four U+4.40+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four U+4.40+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four U+4.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U3O8 by Materials Project

U3O8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent U+5.33+ sites. In the first U+5.33+ site, U+5.33+ is bonded to seven O2- atoms to form UO7 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, corners with three equivalent UO7 pentagonal bipyramids, an edgeedge with one UO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of U–O bond distances ranging from 2.08–2.38 Å. In the second U+5.33+ site, U+5.33+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with four equivalent UO7 pentagonal bipyramids, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.08 Å) and four longer (2.14 Å) U–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three U+5.33+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent U+5.33+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent U+5.33+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent U+5.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U3O5 by Materials Project

U3O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent U+3.33+ sites. In the first U+3.33+ site, U+3.33+ is bonded to five O2- atoms to form distorted corner-sharing UO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 2.24–2.28 Å. In the second U+3.33+ site, U+3.33+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.29–2.43 Å. In the third U+3.33+ site, U+3.33+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.35–2.59 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four U+3.33+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the second O2- site, O2- is bonded to four U+3.33+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the third O2- site, O2- is bonded to four U+3.33+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fourth O2- site, O2- is bonded to four U+3.33+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fifth O2- site, O2- is bonded to four U+3.33+ atoms to form a mixture of distorted edge and corner-sharing OU4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U6O11 by Materials Project

U6O11 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent U+3.67+ sites. In the first U+3.67+ site, U+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.32–2.45 Å. In the second U+3.67+ site, U+3.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.31–2.36 Å. In the third U+3.67+ site, U+3.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are two shorter (2.32 Å) and five longer (2.33 Å) U–O bond lengths. In the fourth U+3.67+ site, U+3.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.31–2.37 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four U+3.67+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the second O2- site, O2- is bonded to four U+3.67+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the third O2- site, O2- is bonded to four U+3.67+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the fourth O2- site, O2- is bonded to four U+3.67+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the fifth O2- site, O2- is bonded to four U+3.67+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the sixth O2- site, O2- is bonded to four U+3.67+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra. In the seventh O2- site, O2- is bonded to four U+3.67+ atoms to form a mixture of corner and edge-sharing OU4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UO by Materials Project

UO1 is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. U is bonded to six equivalent O atoms to form a mixture of corner and edge-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.43 Å. O is bonded to six equivalent U atoms to form a mixture of corner and edge-sharing OU6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UO2 by Materials Project

UO2 is Hydrophilite structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. U4+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (2.25 Å) and four longer (2.27 Å) U–O bond lengths. O2- is bonded in a trigonal planar geometry to three equivalent U4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U3O7 by Materials Project

U3O7 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent U+4.67+ sites. In the first U+4.67+ site, U+4.67+ is bonded in a distorted body-centered cubic geometry to ten O2- atoms. There are a spread of U–O bond distances ranging from 2.24–2.75 Å. In the second U+4.67+ site, U+4.67+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of U–O bond distances ranging from 2.30–2.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four U+4.67+ and two equivalent O2- atoms to form a mixture of edge, face, and corner-sharing OU4O2 tetrahedra. Both O–O bond lengths are 2.45 Å. In the second O2- site, O2- is bonded to four U+4.67+ and one O2- atom to form a mixture of distorted edge, face, and corner-sharing OU4O tetrahedra. The O–O bond length is 2.48 Å. In the third O2- site, O2- is bonded in a 4-coordinate geometry to six U+4.67+ and eight O2- atoms.

36 MATERIALS SCIENCE↗