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DOE OSTI2020

Materials Data on CaUO4 by Materials Project

CaUO4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.45 Å) and six longer (2.46 Å) Ca–O bond lengths. U6+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (1.99 Å) and six longer (2.31 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ca2+ and one U6+ atom to form a mixture of distorted edge and corner-sharing OCa3U tetrahedra. In the second O2- site, O2- is bonded to one Ca2+ and three equivalent U6+ atoms to form a mixture of distorted edge and corner-sharing OCaU3 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaUO4 by Materials Project

CaUO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.17–2.55 Å. U6+ is bonded in a distorted square co-planar geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.97–2.46 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and one U6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and three equivalent U6+ atoms.

36 MATERIALS SCIENCE↗