NaPb2O6I is Pb (Zr_0.50 Ti_0.48) O_3-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 18-25°. Pb(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Pb(1), and one I(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Pb(1), and one I(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Pb(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 18-25°.
NaPb2O6I is Pb (Zr_0.50 Ti_0.48) O_3-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 18-25°. Both Na(1)-O(1) bond lengths are 2.33 Å. Both Na(1)-O(2) bond lengths are 2.30 Å. Both Na(1)-O(3) bond lengths are 2.34 Å. Pb(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. The Pb(1)-O(2) bond length is 2.51 Å. There is one shorter (2.63 Å) and one longer (2.65 Å) Pb(1)-O(1) bond length. There is one shorter (2.52 Å) and one longer (2.69 Å) Pb(1)-O(3) bond length. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Pb(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 3-coordinate geometry to one Na(1), one Pb(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 4-coordinate geometry to one Na(1), two equivalent Pb(1), and one I(1) atom. The O(3)-I(1) bond length is 1.89 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 18-25°.