Ba2CaUO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CaO6 octahedra that share corners with six equivalent U(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-23°. U(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form UO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-23°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to three equivalent Ba(1), one Ca(1), and one U(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one Ca(1), and one U(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one Ca(1), and one U(1) atom.
Ba2CaUO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. There are a spread of Ba(1)-O(1) bond distances ranging from 2.79-3.20 Å. There are a spread of Ba(1)-O(2) bond distances ranging from 2.72-3.30 Å. There are a spread of Ba(1)-O(3) bond distances ranging from 2.77-3.20 Å. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CaO6 octahedra that share corners with six equivalent U(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-23°. Both Ca(1)-O(1) bond lengths are 2.35 Å. Both Ca(1)-O(2) bond lengths are 2.36 Å. Both Ca(1)-O(3) bond lengths are 2.36 Å. U(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form UO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-23°. Both U(1)-O(1) bond lengths are 2.10 Å. Both U(1)-O(2) bond lengths are 2.10 Å. Both U(1)-O(3) bond lengths are 2.10 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to three equivalent Ba(1), one Ca(1), and one U(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one Ca(1), and one U(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one Ca(1), and one U(1) atom.