CaUO4 crystallizes in the trigonal R-3m space group. Ca(1) is bonded in a body-centered cubic geometry to two equivalent O(1) and six equivalent O(2) atoms. U(1) is bonded in a body-centered cubic geometry to two equivalent O(2) and six equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded to three equivalent Ca(1) and one U(1) atom to form OCa3U tetrahedra that share corners with six equivalent O(1)CaU3 tetrahedra, corners with ten equivalent O(2)Ca3U tetrahedra, edges with three equivalent O(2)Ca3U tetrahedra, and edges with three equivalent O(1)CaU3 tetrahedra. In the second O site, O(1) is bonded to one Ca(1) and three equivalent U(1) atoms to form OCaU3 tetrahedra that share corners with six equivalent O(2)Ca3U tetrahedra, corners with ten equivalent O(1)CaU3 tetrahedra, edges with three equivalent O(2)Ca3U tetrahedra, and edges with three equivalent O(1)CaU3 tetrahedra.
CaUO4 crystallizes in the trigonal R-3m space group. Ca(1) is bonded in a body-centered cubic geometry to two equivalent O(1) and six equivalent O(2) atoms. Both Ca(1)-O(1) bond lengths are 2.43 Å. All Ca(1)-O(2) bond lengths are 2.44 Å. U(1) is bonded in a body-centered cubic geometry to two equivalent O(2) and six equivalent O(1) atoms. Both U(1)-O(2) bond lengths are 1.97 Å. All U(1)-O(1) bond lengths are 2.29 Å. There are two inequivalent O sites. In the first O site, O(2) is bonded to three equivalent Ca(1) and one U(1) atom to form OCa3U tetrahedra that share corners with six equivalent O(1)CaU3 tetrahedra, corners with ten equivalent O(2)Ca3U tetrahedra, edges with three equivalent O(2)Ca3U tetrahedra, and edges with three equivalent O(1)CaU3 tetrahedra. In the second O site, O(1) is bonded to one Ca(1) and three equivalent U(1) atoms to form OCaU3 tetrahedra that share corners with six equivalent O(2)Ca3U tetrahedra, corners with ten equivalent O(1)CaU3 tetrahedra, edges with three equivalent O(2)Ca3U tetrahedra, and edges with three equivalent O(1)CaU3 tetrahedra.