Na3GdTi2Nb2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are six inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(14), one O(20), one O(21), one O(23), one O(3), one O(4), one O(7), and one O(9) atom. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to one O(10), one O(13), one O(19), one O(22), one O(24), one O(5), one O(6), and one O(8) atom. In the third Na site, Na(3) is bonded in a 8-coordinate geometry to one O(10), one O(13), one O(15), one O(18), one O(24), one O(5), one O(6), and one O(8) atom. In the fourth Na site, Na(4) is bonded in a 8-coordinate geometry to one O(14), one O(16), one O(17), one O(23), one O(3), one O(4), one O(7), and one O(9) atom. In the fifth Na site, Na(5) is bonded in a 8-coordinate geometry to one O(12), one O(17), one O(18), one O(2), one O(21), one O(22), one O(7), and one O(8) atom. In the sixth Na site, Na(6) is bonded in a 8-coordinate geometry to one O(12), one O(17), one O(18), one O(2), one O(21), one O(22), one O(3), and one O(5) atom. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(15), one O(16), one O(19), one O(20), and one O(9) atom. In the second Gd site, Gd(2) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(15), one O(16), one O(19), one O(20), one O(4), and one O(6) atom. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(10), one O(15), one O(19), one O(24), and one O(6) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Nb(4)O6 octahedra, and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-30°. In the second Ti site, Ti(2) is bonded to one O(10), one O(11), one O(13), one O(15), one O(19), and one O(6) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra, and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-29°. In the third Ti site, Ti(3) is bonded to one O(11), one O(14), one O(16), one O(20), one O(4), and one O(9) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Nb(3)O6 octahedra, and corners with four equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-30°. In the fourth Ti site, Ti(4) is bonded to one O(1), one O(16), one O(20), one O(23), one O(4), and one O(9) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Nb(1)O6 octahedra, and corners with four equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-30°. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(17), one O(2), one O(21), one O(23), one O(3), and one O(7) atom to form NbO6 octahedra that share  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Nb(4)O6 octahedra, and corners with four equivalent Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-25°. In the second Nb site, Nb(2) is bonded to one O(12), one O(13), one O(18), one O(22), one O(5), and one O(8) atom to form NbO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Nb(3)O6 octahedra, and corners with four equivalent Nb(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-26°. In the third Nb site, Nb(3) is bonded to one O(12), one O(14), one O(17), one O(21), one O(3), and one O(7) atom to form NbO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra, and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-25°. In the fourth Nb site, Nb(4) is bonded to one O(18), one O(2), one O(22), one O(24), one O(5), and one O(8) atom to form NbO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Nb(1)O6 octahedra, and corners with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-26°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Gd(1), one Gd(2), one Ti(1), and one Ti(4) atom to form distorted corner-sharing OGd2Ti2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(5), one Na(6), one Nb(1), and one Nb(4) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), one Na(4), one Na(6), one Nb(1), and one Nb(3) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(1), one Na(4), one Gd(2), one Ti(3), and one Ti(4) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Na(6), one Nb(2), and one Nb(4) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Gd(2), one Ti(1), and one Ti(2) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Na(1), one Na(4), one Na(5), one Nb(1), and one Nb(3) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Na(5), one Nb(2), and one Nb(4) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Na(1), one Na(4), one Gd(1), one Ti(3), and one Ti(4) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Gd(1), one Ti(1), and one Ti(2) atom. In the eleventh O site, O(11) is bonded to one Gd(1), one Gd(2), one Ti(2), and one Ti(3) atom to form distorted corner-sharing OGd2Ti2 tetrahedra. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Na(5), one Na(6), one Nb(2), and one Nb(3) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Ti(2), and one Nb(2) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Na(1), one Na(4), one Ti(3), and one Nb(3) atom. In the fifteenth O site, O(15) is bonded in a 5-coordinate geometry to one Na(3), one Gd(1), one Gd(2), one Ti(1), and one Ti(2) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to one Na(4), one Gd(1), one Gd(2), one Ti(3), and one Ti(4) atom. In the seventeenth O site, O(17) is bonded in a 5-coordinate geometry to one Na(4), one Na(5), one Na(6), one Nb(1), and one Nb(3) atom. In the eighteenth O site, O(18) is bonded in a 5-coordinate geometry to one Na(3), one Na(5), one Na(6), one Nb(2), and one Nb(4) atom. In the nineteenth O site, O(19) is bonded in a 5-coordinate geometry to one Na(2), one Gd(1), one Gd(2), one Ti(1), and one Ti(2) atom. In the twentieth O site, O(20) is bonded in a 5-coordinate geometry to one Na(1), one Gd(1), one Gd(2), one Ti(3), and one Ti(4) atom. In the twenty-first O site, O(21) is bonded in a 5-coordinate geometry to one Na(1), one Na(5), one Na(6), one Nb(1), and one Nb(3) atom. In the twenty-second O site, O(22) is bonded in a 5-coordinate geometry to one Na(2), one Na(5), one Na(6), one Nb(2), and one Nb(4) atom. In the twenty-third O site, O(23) is bonded in a 4-coordinate geometry to one Na(1), one Na(4), one Ti(4), and one Nb(1) atom. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Ti(1), and one Nb(4) atom.
Na3GdTi2Nb2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are six inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(14), one O(20), one O(21), one O(23), one O(3), one O(4), one O(7), and one O(9) atom. The Na(1)-O(14) bond length is 2.40 Å. The Na(1)-O(20) bond length is 2.88 Å. The Na(1)-O(21) bond length is 2.73 Å. The Na(1)-O(23) bond length is 2.63 Å. The Na(1)-O(3) bond length is 2.42 Å. The Na(1)-O(4) bond length is 2.41 Å. The Na(1)-O(7) bond length is 2.74 Å. The Na(1)-O(9) bond length is 2.84 Å. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to one O(10), one O(13), one O(19), one O(22), one O(24), one O(5), one O(6), and one O(8) atom. The Na(2)-O(10) bond length is 2.84 Å. The Na(2)-O(13) bond length is 2.40 Å. The Na(2)-O(19) bond length is 2.87 Å. The Na(2)-O(22) bond length is 2.73 Å. The Na(2)-O(24) bond length is 2.63 Å. The Na(2)-O(5) bond length is 2.43 Å. The Na(2)-O(6) bond length is 2.40 Å. The Na(2)-O(8) bond length is 2.74 Å. In the third Na site, Na(3) is bonded in a 8-coordinate geometry to one O(10), one O(13), one O(15), one O(18), one O(24), one O(5), one O(6), and one O(8) atom. The Na(3)-O(10) bond length is 2.40 Å. The Na(3)-O(13) bond length is 2.63 Å. The Na(3)-O(15) bond length is 2.87 Å. The Na(3)-O(18) bond length is 2.74 Å. The Na(3)-O(24) bond length is 2.40 Å. The Na(3)-O(5) bond length is 2.74 Å. The Na(3)-O(6) bond length is 2.84 Å. The Na(3)-O(8) bond length is 2.42 Å. In the fourth Na site, Na(4) is bonded in a 8-coordinate geometry to one O(14), one O(16), one O(17), one O(23), one O(3), one O(4), one O(7), and one O(9) atom. The Na(4)-O(14) bond length is 2.63 Å. The Na(4)-O(16) bond length is 2.87 Å. The Na(4)-O(17) bond length is 2.73 Å. The Na(4)-O(23) bond length is 2.40 Å. The Na(4)-O(3) bond length is 2.74 Å. The Na(4)-O(4) bond length is 2.84 Å. The Na(4)-O(7) bond length is 2.43 Å. The Na(4)-O(9) bond length is 2.41 Å. In the fifth Na site, Na(5) is bonded in a 8-coordinate geometry to one O(12), one O(17), one O(18), one O(2), one O(21), one O(22), one O(7), and one O(8) atom. The Na(5)-O(12) bond length is 2.61 Å. The Na(5)-O(17) bond length is 2.42 Å. The Na(5)-O(18) bond length is 2.42 Å. The Na(5)-O(2) bond length is 2.40 Å. The Na(5)-O(21) bond length is 2.75 Å. The Na(5)-O(22) bond length is 2.75 Å. The Na(5)-O(7) bond length is 2.76 Å. The Na(5)-O(8) bond length is 2.75 Å. In the sixth Na site, Na(6) is bonded in a 8-coordinate geometry to one O(12), one O(17), one O(18), one O(2), one O(21), one O(22), one O(3), and one O(5) atom. The Na(6)-O(12) bond length is 2.40 Å. The Na(6)-O(17) bond length is 2.75 Å. The Na(6)-O(18) bond length is 2.75 Å. The Na(6)-O(2) bond length is 2.61 Å. The Na(6)-O(21) bond length is 2.43 Å. The Na(6)-O(22) bond length is 2.42 Å. The Na(6)-O(3) bond length is 2.75 Å. The Na(6)-O(5) bond length is 2.75 Å. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(15), one O(16), one O(19), one O(20), and one O(9) atom. The Gd(1)-O(1) bond length is 2.37 Å. The Gd(1)-O(10) bond length is 2.54 Å. The Gd(1)-O(11) bond length is 2.37 Å. The Gd(1)-O(15) bond length is 2.43 Å. The Gd(1)-O(16) bond length is 2.43 Å. The Gd(1)-O(19) bond length is 2.47 Å. The Gd(1)-O(20) bond length is 2.47 Å. The Gd(1)-O(9) bond length is 2.54 Å. In the second Gd site, Gd(2) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(15), one O(16), one O(19), one O(20), one O(4), and one O(6) atom. The Gd(2)-O(1) bond length is 2.36 Å. The Gd(2)-O(11) bond length is 2.37 Å. The Gd(2)-O(15) bond length is 2.47 Å. The Gd(2)-O(16) bond length is 2.47 Å. The Gd(2)-O(19) bond length is 2.43 Å. The Gd(2)-O(20) bond length is 2.43 Å. The Gd(2)-O(4) bond length is 2.54 Å. The Gd(2)-O(6) bond length is 2.54 Å. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(10), one O(15), one O(19), one O(24), and one O(6) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Nb(4)O6 octahedra, and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-30°. The Ti(1)-O(1) bond length is 2.05 Å. The Ti(1)-O(10) bond length is 1.84 Å. The Ti(1)-O(15) bond length is 2.21 Å. The Ti(1)-O(19) bond length is 1.92 Å. The Ti(1)-O(24) bond length is 1.90 Å. The Ti(1)-O(6) bond length is 2.13 Å. In the second Ti site, Ti(2) is bonded to one O(10), one O(11), one O(13), one O(15), one O(19), and one O(6) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra, and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-29°. The Ti(2)-O(10) bond length is 2.12 Å. The Ti(2)-O(11) bond length is 2.05 Å. The Ti(2)-O(13) bond length is 1.90 Å. The Ti(2)-O(15) bond length is 1.92 Å. The Ti(2)-O(19) bond length is 2.22 Å. The Ti(2)-O(6) bond length is 1.84 Å. In the third Ti site, Ti(3) is bonded to one O(11), one O(14), one O(16), one O(20), one O(4), and one O(9) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Nb(3)O6 octahedra, and corners with four equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-30°. The Ti(3)-O(11) bond length is 2.05 Å. The Ti(3)-O(14) bond length is 1.90 Å. The Ti(3)-O(16) bond length is 1.92 Å. The Ti(3)-O(20) bond length is 2.22 Å. The Ti(3)-O(4) bond length is 1.84 Å. The Ti(3)-O(9) bond length is 2.12 Å. In the fourth Ti site, Ti(4) is bonded to one O(1), one O(16), one O(20), one O(23), one O(4), and one O(9) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Nb(1)O6 octahedra, and corners with four equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-30°. The Ti(4)-O(1) bond length is 2.06 Å. The Ti(4)-O(16) bond length is 2.21 Å. The Ti(4)-O(20) bond length is 1.92 Å. The Ti(4)-O(23) bond length is 1.90 Å. The Ti(4)-O(4) bond length is 2.13 Å. The Ti(4)-O(9) bond length is 1.84 Å. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(17), one O(2), one O(21), one O(23), one O(3), and one O(7) atom to form NbO6 octahedra that share  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Nb(4)O6 octahedra, and corners with four equivalent Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-25°. The Nb(1)-O(17) bond length is 2.00 Å. The Nb(1)-O(2) bond length is 2.02 Å. The Nb(1)-O(21) bond length is 2.03 Å. The Nb(1)-O(23) bond length is 2.02 Å. The Nb(1)-O(3) bond length is 1.98 Å. The Nb(1)-O(7) bond length is 2.01 Å. In the second Nb site, Nb(2) is bonded to one O(12), one O(13), one O(18), one O(22), one O(5), and one O(8) atom to form NbO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Nb(3)O6 octahedra, and corners with four equivalent Nb(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-26°. The Nb(2)-O(12) bond length is 2.02 Å. The Nb(2)-O(13) bond length is 2.02 Å. The Nb(2)-O(18) bond length is 2.03 Å. The Nb(2)-O(22) bond length is 1.99 Å. The Nb(2)-O(5) bond length is 2.02 Å. The Nb(2)-O(8) bond length is 1.98 Å. In the third Nb site, Nb(3) is bonded to one O(12), one O(14), one O(17), one O(21), one O(3), and one O(7) atom to form NbO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra, and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-25°. The Nb(3)-O(12) bond length is 2.02 Å. The Nb(3)-O(14) bond length is 2.02 Å. The Nb(3)-O(17) bond length is 2.01 Å. The Nb(3)-O(21) bond length is 1.98 Å. The Nb(3)-O(3) bond length is 2.03 Å. The Nb(3)-O(7) bond length is 2.00 Å. In the fourth Nb site, Nb(4) is bonded to one O(18), one O(2), one O(22), one O(24), one O(5), and one O(8) atom to form NbO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Nb(1)O6 octahedra, and corners with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-26°. The Nb(4)-O(18) bond length is 1.98 Å. The Nb(4)-O(2) bond length is 2.02 Å. The Nb(4)-O(22) bond length is 2.02 Å. The Nb(4)-O(24) bond length is 2.02 Å. The Nb(4)-O(5) bond length is 1.99 Å. The Nb(4)-O(8) bond length is 2.03 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Gd(1), one Gd(2), one Ti(1), and one Ti(4) atom to form distorted corner-sharing OGd2Ti2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(5), one Na(6), one Nb(1), and one Nb(4) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), one Na(4), one Na(6), one Nb(1), and one Nb(3) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(1), one Na(4), one Gd(2), one Ti(3), and one Ti(4) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Na(6), one Nb(2), and one Nb(4) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Gd(2), one Ti(1), and one Ti(2) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Na(1), one Na(4), one Na(5), one Nb(1), and one Nb(3) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Na(5), one Nb(2), and one Nb(4) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Na(1), one Na(4), one Gd(1), one Ti(3), and one Ti(4) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Gd(1), one Ti(1), and one Ti(2) atom. In the eleventh O site, O(11) is bonded to one Gd(1), one Gd(2), one Ti(2), and one Ti(3) atom to form distorted corner-sharing OGd2Ti2 tetrahedra. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Na(5), one Na(6), one Nb(2), and one Nb(3) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Ti(2), and one Nb(2) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Na(1), one Na(4), one Ti(3), and one Nb(3) atom. In the fifteenth O site, O(15) is bonded in a 5-coordinate geometry to one Na(3), one Gd(1), one Gd(2), one Ti(1), and one Ti(2) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to one Na(4), one Gd(1), one Gd(2), one Ti(3), and one Ti(4) atom. In the seventeenth O site, O(17) is bonded in a 5-coordinate geometry to one Na(4), one Na(5), one Na(6), one Nb(1), and one Nb(3) atom. In the eighteenth O site, O(18) is bonded in a 5-coordinate geometry to one Na(3), one Na(5), one Na(6), one Nb(2), and one Nb(4) atom. In the nineteenth O site, O(19) is bonded in a 5-coordinate geometry to one Na(2), one Gd(1), one Gd(2), one Ti(1), and one Ti(2) atom. In the twentieth O site, O(20) is bonded in a 5-coordinate geometry to one Na(1), one Gd(1), one Gd(2), one Ti(3), and one Ti(4) atom. In the twenty-first O site, O(21) is bonded in a 5-coordinate geometry to one Na(1), one Na(5), one Na(6), one Nb(1), and one Nb(3) atom. In the twenty-second O site, O(22) is bonded in a 5-coordinate geometry to one Na(2), one Na(5), one Na(6), one Nb(2), and one Nb(4) atom. In the twenty-third O site, O(23) is bonded in a 4-coordinate geometry to one Na(1), one Na(4), one Ti(4), and one Nb(1) atom. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Ti(1), and one Nb(4) atom.