Na2ScZr(PO4)3 crystallizes in the monoclinic Cc space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(12), one O(3), one O(4), one O(6), one O(8), and one O(9) atom. In the second Na site, Na(2) 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. Sc(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 ScO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. Zr(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 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 P(3)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Sc(1)O6 octahedra and corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-34°. In the second P site, P(2) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Sc(1)O6 octahedra and corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-34°. In the third P site, P(3) is bonded to one O(12), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Sc(1)O6 octahedra and corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-34°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Sc(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Sc(1) and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Sc(1), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Zr(1), and one P(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one Zr(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(2), one Sc(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Sc(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Sc(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(2), one Zr(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Zr(1), and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Zr(1), and one P(3) atom.
Na2ScZr(PO4)3 crystallizes in the monoclinic Cc space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(12), one O(3), one O(4), one O(6), one O(8), and one O(9) atom. The Na(1)-O(1) bond length is 2.84 Å. The Na(1)-O(11) bond length is 2.51 Å. The Na(1)-O(12) bond length is 2.44 Å. The Na(1)-O(3) bond length is 2.76 Å. The Na(1)-O(4) bond length is 2.85 Å. The Na(1)-O(6) bond length is 2.81 Å. The Na(1)-O(8) bond length is 2.46 Å. The Na(1)-O(9) bond length is 2.40 Å. In the second Na site, Na(2) 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(2)-O(10) bond length is 2.70 Å. The Na(2)-O(11) bond length is 2.69 Å. The Na(2)-O(12) bond length is 2.68 Å. The Na(2)-O(7) bond length is 2.63 Å. The Na(2)-O(8) bond length is 2.62 Å. The Na(2)-O(9) bond length is 2.63 Å. Sc(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 ScO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Sc(1)-O(1) bond length is 2.06 Å. The Sc(1)-O(2) bond length is 2.03 Å. The Sc(1)-O(3) bond length is 2.12 Å. The Sc(1)-O(7) bond length is 2.10 Å. The Sc(1)-O(8) bond length is 2.15 Å. The Sc(1)-O(9) bond length is 2.16 Å. Zr(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 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 P(3)O4 tetrahedra. The Zr(1)-O(10) bond length is 2.10 Å. The Zr(1)-O(11) bond length is 2.14 Å. The Zr(1)-O(12) bond length is 2.16 Å. The Zr(1)-O(4) bond length is 2.07 Å. The Zr(1)-O(5) bond length is 2.04 Å. The Zr(1)-O(6) bond length is 2.12 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Sc(1)O6 octahedra and corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-34°. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(10) bond length is 1.55 Å. The P(1)-O(6) bond length is 1.56 Å. The P(1)-O(9) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Sc(1)O6 octahedra and corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-34°. The P(2)-O(11) bond length is 1.57 Å. The P(2)-O(2) bond length is 1.52 Å. The P(2)-O(5) bond length is 1.55 Å. The P(2)-O(8) bond length is 1.54 Å. In the third P site, P(3) is bonded to one O(12), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Sc(1)O6 octahedra and corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-34°. The P(3)-O(12) bond length is 1.57 Å. The P(3)-O(3) bond length is 1.53 Å. The P(3)-O(4) bond length is 1.56 Å. The P(3)-O(7) bond length is 1.52 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Sc(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Sc(1) and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Sc(1), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Zr(1), and one P(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one Zr(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(2), one Sc(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Sc(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Sc(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(2), one Zr(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Zr(1), and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Zr(1), and one P(3) atom.