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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs2UO4 by Materials Project

Cs2UO4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.36 Å. U6+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.95 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 four equivalent Cs1+ and two equivalent U6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five equivalent Cs1+ and one U6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2U2O7 by Materials Project

Cs2U2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.38 Å. U6+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of U–O bond distances ranging from 1.88–2.33 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one U6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent U6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to four equivalent Cs1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent U6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsU2O6 by Materials Project

CsU2O6 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent O2- atoms to form CsO6 octahedra that share corners with twelve equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 70°. All Cs–O bond lengths are 3.48 Å. U+5.50+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent CsO6 octahedra and corners with six equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 41–70°. All U–O bond lengths are 2.12 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent U+5.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsUO3 by Materials Project

CsUO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent O2- atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent UO6 octahedra. All Cs–O bond lengths are 3.12 Å. U5+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.21 Å. O2- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent U5+ atoms.

36 MATERIALS SCIENCE↗