BaSr2UO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. Ba(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), one O(5), one O(6), two equivalent O(2), and two equivalent O(4) atoms. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form SrO6 octahedra that share corners with six equivalent U(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-38°. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to one O(2), one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(3) atoms. U(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form UO6 octahedra that share corners with six equivalent Sr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-38°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), one Sr(1), two equivalent Sr(2), and one U(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Sr(2), and one U(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Sr(1), two equivalent Sr(2), and one U(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Sr(2), and one U(1) atom. In the fifth O site, O(5) is bonded to one Ba(1), one Sr(1), one Sr(2), and one U(1) atom to form distorted corner-sharing OBaSr2U tetrahedra. In the sixth O site, O(6) is bonded to one Ba(1), one Sr(1), one Sr(2), and one U(1) atom to form distorted corner-sharing OBaSr2U tetrahedra.
BaSr2UO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. Ba(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), one O(5), one O(6), two equivalent O(2), and two equivalent O(4) atoms. The Ba(1)-O(1) bond length is 2.64 Å. The Ba(1)-O(3) bond length is 2.68 Å. The Ba(1)-O(5) bond length is 2.68 Å. The Ba(1)-O(6) bond length is 2.83 Å. There is one shorter (3.04 Å) and one longer (3.15 Å) Ba(1)-O(2) bond length. There is one shorter (3.10 Å) and one longer (3.11 Å) Ba(1)-O(4) bond length. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form SrO6 octahedra that share corners with six equivalent U(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-38°. The Sr(1)-O(1) bond length is 2.50 Å. The Sr(1)-O(2) bond length is 2.53 Å. The Sr(1)-O(3) bond length is 2.49 Å. The Sr(1)-O(4) bond length is 2.52 Å. The Sr(1)-O(5) bond length is 2.49 Å. The Sr(1)-O(6) bond length is 2.50 Å. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to one O(2), one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(3) atoms. The Sr(2)-O(2) bond length is 2.60 Å. The Sr(2)-O(4) bond length is 2.57 Å. The Sr(2)-O(5) bond length is 2.61 Å. The Sr(2)-O(6) bond length is 2.52 Å. There is one shorter (3.01 Å) and one longer (3.08 Å) Sr(2)-O(1) bond length. There is one shorter (2.99 Å) and one longer (3.09 Å) Sr(2)-O(3) bond length. U(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form UO6 octahedra that share corners with six equivalent Sr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-38°. The U(1)-O(1) bond length is 2.10 Å. The U(1)-O(2) bond length is 2.12 Å. The U(1)-O(3) bond length is 2.09 Å. The U(1)-O(4) bond length is 2.10 Å. The U(1)-O(5) bond length is 2.11 Å. The U(1)-O(6) bond length is 2.12 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), one Sr(1), two equivalent Sr(2), and one U(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Sr(2), and one U(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Sr(1), two equivalent Sr(2), and one U(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Sr(2), and one U(1) atom. In the fifth O site, O(5) is bonded to one Ba(1), one Sr(1), one Sr(2), and one U(1) atom to form distorted corner-sharing OBaSr2U tetrahedra. In the sixth O site, O(6) is bonded to one Ba(1), one Sr(1), one Sr(2), and one U(1) atom to form distorted corner-sharing OBaSr2U tetrahedra.