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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr2UO5 by Materials Project

Sr2UO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with two UO6 octahedra, edges with three UO6 octahedra, and edges with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 24–38°. There are a spread of Sr–O bond distances ranging from 2.49–2.76 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.98 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with two equivalent SrO7 pentagonal bipyramids, and edges with four equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of U–O bond distances ranging from 2.04–2.23 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with two equivalent SrO7 pentagonal bipyramids, and edges with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of U–O bond distances ranging from 1.99–2.21 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sr2+ and two U6+ atoms to form distorted corner-sharing OSr2U2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2UO4 by Materials Project

Sr2UO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.35–3.14 Å. U4+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.19 Å) and four longer (2.21 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to five equivalent Sr2+ and one U4+ atom. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent U4+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4U2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrUO4 by Materials Project

SrUO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.79 Å. U6+ is bonded to six O2- atoms to form edge-sharing UO6 octahedra. There are two shorter (1.91 Å) and four longer (2.20 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sr2+ and one U6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent U6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrU2O6 by Materials Project

SrU2O6 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Sr–O bond lengths are 2.49 Å. U5+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.22–2.34 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and three equivalent U5+ atoms to form a mixture of edge and corner-sharing OSrU3 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent U5+ atoms to form a mixture of edge and corner-sharing OSr2U2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrUO4 by Materials Project

SrUO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent UO8 hexagonal bipyramids and edges with six equivalent SrO6 octahedra. All Sr–O bond lengths are 2.55 Å. U6+ is bonded to eight O2- atoms to form distorted UO8 hexagonal bipyramids that share corners with six equivalent SrO6 octahedra and edges with six equivalent UO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of U–O bond distances ranging from 2.02–2.32 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sr2+ and one U6+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent U6+ atoms.

36 MATERIALS SCIENCE↗