NaSr2O6I is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NaO6 octahedra that share corners with six equivalent I(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-25°. Sr(1) is bonded in a 8-coordinate geometry to two equivalent O(2), three equivalent O(1), and three equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(1), three equivalent Sr(1), and one I(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Sr(1), and one I(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), three equivalent Sr(1), and one I(1) atom. I(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form IO6 octahedra that share corners with six equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-25°.
NaSr2O6I is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NaO6 octahedra that share corners with six equivalent I(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-25°. Both Na(1)-O(1) bond lengths are 2.30 Å. Both Na(1)-O(2) bond lengths are 2.27 Å. Both Na(1)-O(3) bond lengths are 2.28 Å. Sr(1) is bonded in a 8-coordinate geometry to two equivalent O(2), three equivalent O(1), and three equivalent O(3) atoms. There is one shorter (2.55 Å) and one longer (2.62 Å) Sr(1)-O(2) bond length. There are a spread of Sr(1)-O(1) bond distances ranging from 2.56-2.86 Å. There are a spread of Sr(1)-O(3) bond distances ranging from 2.57-2.85 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(1), three equivalent Sr(1), and one I(1) atom. The O(1)-I(1) bond length is 1.88 Å. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Sr(1), and one I(1) atom. The O(2)-I(1) bond length is 1.88 Å. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), three equivalent Sr(1), and one I(1) atom. The O(3)-I(1) bond length is 1.88 Å. I(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form IO6 octahedra that share corners with six equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-25°.