Na2YTi(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. Y(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 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 P(3)O4 tetrahedra. Ti(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 TiO6 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 Y(1)O6 octahedra and corners with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-35°. 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 Y(1)O6 octahedra and corners with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-39°. 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 Y(1)O6 octahedra and corners with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-41°. 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 Y(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Y(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 Y(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 Ti(1), and one P(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(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 Ti(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 Y(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Y(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Y(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 Ti(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Ti(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 Ti(1), and one P(3) atom.
Na2YTi(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 2.88 Å. The Na(1)-O(11) bond length is 2.68 Å. The Na(1)-O(12) bond length is 2.33 Å. The Na(1)-O(3) bond length is 2.68 Å. The Na(1)-O(4) bond length is 2.88 Å. The Na(1)-O(6) bond length is 2.75 Å. The Na(1)-O(8) bond length is 2.33 Å. The Na(1)-O(9) bond length is 2.53 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 2.58 Å. The Na(2)-O(11) bond length is 2.47 Å. The Na(2)-O(12) bond length is 2.49 Å. The Na(2)-O(7) bond length is 2.72 Å. The Na(2)-O(8) bond length is 2.78 Å. The Na(2)-O(9) bond length is 2.77 Å. Y(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 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 P(3)O4 tetrahedra. The Y(1)-O(1) bond length is 2.13 Å. The Y(1)-O(2) bond length is 2.12 Å. The Y(1)-O(3) bond length is 2.20 Å. The Y(1)-O(7) bond length is 2.18 Å. The Y(1)-O(8) bond length is 2.23 Å. The Y(1)-O(9) bond length is 2.23 Å. Ti(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 TiO6 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 Ti(1)-O(10) bond length is 2.00 Å. The Ti(1)-O(11) bond length is 2.12 Å. The Ti(1)-O(12) bond length is 2.21 Å. The Ti(1)-O(4) bond length is 1.95 Å. The Ti(1)-O(5) bond length is 1.89 Å. The Ti(1)-O(6) bond length is 2.09 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 Y(1)O6 octahedra and corners with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-35°. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(10) bond length is 1.58 Å. The P(1)-O(6) bond length is 1.58 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 Y(1)O6 octahedra and corners with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-39°. The P(2)-O(11) bond length is 1.56 Å. The P(2)-O(2) bond length is 1.51 Å. The P(2)-O(5) bond length is 1.60 Å. The P(2)-O(8) bond length is 1.53 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 Y(1)O6 octahedra and corners with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-41°. The P(3)-O(12) bond length is 1.56 Å. The P(3)-O(3) bond length is 1.52 Å. The P(3)-O(4) bond length is 1.61 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 Y(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Y(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 Y(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 Ti(1), and one P(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(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 Ti(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 Y(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Y(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Y(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 Ti(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Ti(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 Ti(1), and one P(3) atom.