Na3DyTi2Nb2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(2), one O(4), one O(6), one O(7), one O(8), and one O(9) atom. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(2), one O(3), one O(5), one O(7), one O(8), and one O(9) atom. In the third Na site, Na(3) is bonded in a 8-coordinate geometry to one O(11), one O(12), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. Dy(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(5), one O(6), and one O(7) atom. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(11), one O(4), one O(5), one O(8), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-32°. In the second Ti site, Ti(2) is bonded to one O(10), one O(12), one O(2), one O(3), one O(6), and one O(7) atom to form TiO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-30°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(11), one O(2), one O(3), one O(6), one O(7), and one O(9) atom to form NbO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-31°. In the second Nb site, Nb(2) is bonded to one O(1), one O(10), one O(12), one O(4), one O(5), and one O(8) atom to form NbO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-32°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Dy(1), one Ti(1), and one Nb(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Ti(2), and one Nb(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Dy(1), one Ti(2), and one Nb(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Dy(1), one Ti(1), and one Nb(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Dy(1), one Ti(1), and one Nb(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Dy(1), one Ti(2), and one Nb(1) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Dy(1), one Ti(2), and one Nb(1) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Ti(1), and one Nb(2) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Ti(1), and one Nb(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Ti(2), and one Nb(2) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Na(3), one Dy(1), one Ti(1), and one Nb(1) atom. In the twelfth O site, O(12) is bonded in a distorted tetrahedral geometry to one Na(3), one Dy(1), one Ti(2), and one Nb(2) atom.
Na3DyTi2Nb2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(2), one O(4), one O(6), one O(7), one O(8), and one O(9) atom. The Na(1)-O(1) bond length is 2.79 Å. The Na(1)-O(10) bond length is 2.34 Å. The Na(1)-O(2) bond length is 2.35 Å. The Na(1)-O(4) bond length is 2.92 Å. The Na(1)-O(6) bond length is 2.90 Å. The Na(1)-O(7) bond length is 2.77 Å. The Na(1)-O(8) bond length is 2.35 Å. The Na(1)-O(9) bond length is 2.59 Å. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(2), one O(3), one O(5), one O(7), one O(8), and one O(9) atom. The Na(2)-O(1) bond length is 2.39 Å. The Na(2)-O(10) bond length is 2.65 Å. The Na(2)-O(2) bond length is 2.77 Å. The Na(2)-O(3) bond length is 2.79 Å. The Na(2)-O(5) bond length is 2.81 Å. The Na(2)-O(7) bond length is 2.38 Å. The Na(2)-O(8) bond length is 2.77 Å. The Na(2)-O(9) bond length is 2.37 Å. In the third Na site, Na(3) is bonded in a 8-coordinate geometry to one O(11), one O(12), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. The Na(3)-O(11) bond length is 2.51 Å. The Na(3)-O(12) bond length is 2.37 Å. The Na(3)-O(2) bond length is 2.69 Å. The Na(3)-O(3) bond length is 2.62 Å. The Na(3)-O(4) bond length is 2.45 Å. The Na(3)-O(5) bond length is 2.62 Å. The Na(3)-O(6) bond length is 2.46 Å. The Na(3)-O(8) bond length is 2.70 Å. Dy(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(5), one O(6), and one O(7) atom. The Dy(1)-O(1) bond length is 2.54 Å. The Dy(1)-O(11) bond length is 2.30 Å. The Dy(1)-O(12) bond length is 2.31 Å. The Dy(1)-O(3) bond length is 2.38 Å. The Dy(1)-O(4) bond length is 2.42 Å. The Dy(1)-O(5) bond length is 2.37 Å. The Dy(1)-O(6) bond length is 2.41 Å. The Dy(1)-O(7) bond length is 2.54 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(11), one O(4), one O(5), one O(8), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-32°. The Ti(1)-O(1) bond length is 1.87 Å. The Ti(1)-O(11) bond length is 1.93 Å. The Ti(1)-O(4) bond length is 1.89 Å. The Ti(1)-O(5) bond length is 2.17 Å. The Ti(1)-O(8) bond length is 2.06 Å. The Ti(1)-O(9) bond length is 2.02 Å. In the second Ti site, Ti(2) is bonded to one O(10), one O(12), one O(2), one O(3), one O(6), and one O(7) atom to form TiO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-30°. The Ti(2)-O(10) bond length is 2.03 Å. The Ti(2)-O(12) bond length is 1.93 Å. The Ti(2)-O(2) bond length is 1.87 Å. The Ti(2)-O(3) bond length is 1.88 Å. The Ti(2)-O(6) bond length is 2.10 Å. The Ti(2)-O(7) bond length is 2.15 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(11), one O(2), one O(3), one O(6), one O(7), and one O(9) atom to form NbO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-31°. The Nb(1)-O(11) bond length is 2.13 Å. The Nb(1)-O(2) bond length is 2.05 Å. The Nb(1)-O(3) bond length is 2.16 Å. The Nb(1)-O(6) bond length is 1.97 Å. The Nb(1)-O(7) bond length is 1.92 Å. The Nb(1)-O(9) bond length is 1.92 Å. In the second Nb site, Nb(2) is bonded to one O(1), one O(10), one O(12), one O(4), one O(5), and one O(8) atom to form NbO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-32°. The Nb(2)-O(1) bond length is 2.14 Å. The Nb(2)-O(10) bond length is 1.93 Å. The Nb(2)-O(12) bond length is 2.12 Å. The Nb(2)-O(4) bond length is 2.15 Å. The Nb(2)-O(5) bond length is 1.94 Å. The Nb(2)-O(8) bond length is 1.90 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Dy(1), one Ti(1), and one Nb(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Ti(2), and one Nb(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Dy(1), one Ti(2), and one Nb(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Dy(1), one Ti(1), and one Nb(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Dy(1), one Ti(1), and one Nb(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Dy(1), one Ti(2), and one Nb(1) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Dy(1), one Ti(2), and one Nb(1) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Ti(1), and one Nb(2) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Ti(1), and one Nb(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Ti(2), and one Nb(2) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Na(3), one Dy(1), one Ti(1), and one Nb(1) atom. In the twelfth O site, O(12) is bonded in a distorted tetrahedral geometry to one Na(3), one Dy(1), one Ti(2), and one Nb(2) atom.