NaYZrP2SO12 crystallizes in the monoclinic Cc space group. Na(1) is bonded in a distorted hexagonal planar geometry to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom. Y(1) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form YO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. Zr(1) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form ZrO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Y(1)O6 octahedra and corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-36°. In the second P site, P(2) is bonded to one O(12), one O(3), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Y(1)O6 octahedra and corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-34°. S(1) is bonded to one O(11), one O(2), one O(6), and one O(9) atom to form SO4 tetrahedra that share corners with two equivalent Y(1)O6 octahedra and corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-35°. There are twelve inequivalent O sites. In the first O site, O(6) is bonded in a bent 150 degrees geometry to one Y(1) and one S(1) atom. In the second O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), one Zr(1), and one P(1) atom. In the third O site, O(8) is bonded in a 3-coordinate geometry to one Na(1), one Zr(1), and one P(2) atom. In the fourth O site, O(9) is bonded in a 3-coordinate geometry to one Na(1), one Zr(1), and one S(1) atom. In the fifth O site, O(10) is bonded in a 3-coordinate geometry to one Na(1), one Y(1), and one P(1) atom. In the sixth O site, O(11) is bonded in a 3-coordinate geometry to one Na(1), one Y(1), and one S(1) atom. In the seventh O site, O(12) is bonded in a 3-coordinate geometry to one Na(1), one Y(1), and one P(2) atom. In the eighth O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the ninth O site, O(2) is bonded in a bent 150 degrees geometry to one Zr(1) and one S(1) atom. In the tenth O site, O(3) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(2) atom. In the eleventh O site, O(4) is bonded in a bent 150 degrees geometry to one Y(1) and one P(1) atom. In the twelfth O site, O(5) is bonded in a bent 150 degrees geometry to one Y(1) and one P(2) atom.
NaYZrP2SO12 crystallizes in the monoclinic Cc space group. Na(1) is bonded in a distorted hexagonal planar geometry to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom. The Na(1)-O(10) bond length is 2.73 Å. The Na(1)-O(11) bond length is 2.83 Å. The Na(1)-O(12) bond length is 2.67 Å. The Na(1)-O(7) bond length is 2.74 Å. The Na(1)-O(8) bond length is 2.68 Å. The Na(1)-O(9) bond length is 2.78 Å. Y(1) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form YO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. The Y(1)-O(10) bond length is 2.16 Å. The Y(1)-O(11) bond length is 2.31 Å. The Y(1)-O(12) bond length is 2.22 Å. The Y(1)-O(4) bond length is 2.11 Å. The Y(1)-O(5) bond length is 2.16 Å. The Y(1)-O(6) bond length is 2.28 Å. Zr(1) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form ZrO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. The Zr(1)-O(1) bond length is 2.09 Å. The Zr(1)-O(2) bond length is 2.21 Å. The Zr(1)-O(3) bond length is 2.07 Å. The Zr(1)-O(7) bond length is 2.13 Å. The Zr(1)-O(8) bond length is 2.12 Å. The Zr(1)-O(9) bond length is 2.20 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Y(1)O6 octahedra and corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-36°. The P(1)-O(1) bond length is 1.57 Å. The P(1)-O(10) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.51 Å. The P(1)-O(7) bond length is 1.57 Å. In the second P site, P(2) is bonded to one O(12), one O(3), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Y(1)O6 octahedra and corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-34°. The P(2)-O(12) bond length is 1.53 Å. The P(2)-O(3) bond length is 1.58 Å. The P(2)-O(5) bond length is 1.51 Å. The P(2)-O(8) bond length is 1.57 Å. S(1) is bonded to one O(11), one O(2), one O(6), and one O(9) atom to form SO4 tetrahedra that share corners with two equivalent Y(1)O6 octahedra and corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-35°. The S(1)-O(11) bond length is 1.47 Å. The S(1)-O(2) bond length is 1.49 Å. The S(1)-O(6) bond length is 1.46 Å. The S(1)-O(9) bond length is 1.50 Å. There are twelve inequivalent O sites. In the first O site, O(6) is bonded in a bent 150 degrees geometry to one Y(1) and one S(1) atom. In the second O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), one Zr(1), and one P(1) atom. In the third O site, O(8) is bonded in a 3-coordinate geometry to one Na(1), one Zr(1), and one P(2) atom. In the fourth O site, O(9) is bonded in a 3-coordinate geometry to one Na(1), one Zr(1), and one S(1) atom. In the fifth O site, O(10) is bonded in a 3-coordinate geometry to one Na(1), one Y(1), and one P(1) atom. In the sixth O site, O(11) is bonded in a 3-coordinate geometry to one Na(1), one Y(1), and one S(1) atom. In the seventh O site, O(12) is bonded in a 3-coordinate geometry to one Na(1), one Y(1), and one P(2) atom. In the eighth O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the ninth O site, O(2) is bonded in a bent 150 degrees geometry to one Zr(1) and one S(1) atom. In the tenth O site, O(3) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(2) atom. In the eleventh O site, O(4) is bonded in a bent 150 degrees geometry to one Y(1) and one P(1) atom. In the twelfth O site, O(5) is bonded in a bent 150 degrees geometry to one Y(1) and one P(2) atom.