MgTiNb2(PbO3)4 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the orthorhombic Pmm2 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MgO6 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 7-19°. Ti(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form distorted 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 12-13°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NbO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. In the second Nb site, Nb(2) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form distorted NbO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-19°. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(4), and two equivalent O(6) atoms. In the second Pb site, Pb(2) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(3), and two equivalent O(5) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one Nb(2), and one Pb(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ti(1), one Nb(1), and one Pb(2) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Nb(1), and two equivalent Pb(2) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Mg(1), one Nb(1), and two equivalent Pb(1) atoms. In the fifth O site, O(5) is bonded in a distorted linear geometry to one Ti(1), one Nb(2), and two equivalent Pb(2) atoms. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Ti(1), one Nb(2), and two equivalent Pb(1) atoms.
MgTiNb2(PbO3)4 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the orthorhombic Pmm2 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MgO6 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 7-19°. Both Mg(1)-O(1) bond lengths are 2.10 Å. Both Mg(1)-O(3) bond lengths are 2.05 Å. Both Mg(1)-O(4) bond lengths are 2.19 Å. Ti(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form distorted 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 12-13°. Both Ti(1)-O(2) bond lengths are 2.00 Å. Both Ti(1)-O(5) bond lengths are 2.25 Å. Both Ti(1)-O(6) bond lengths are 1.83 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NbO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. Both Nb(1)-O(2) bond lengths are 2.05 Å. Both Nb(1)-O(3) bond lengths are 2.07 Å. Both Nb(1)-O(4) bond lengths are 1.96 Å. In the second Nb site, Nb(2) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form distorted NbO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-19°. Both Nb(2)-O(1) bond lengths are 1.98 Å. Both Nb(2)-O(5) bond lengths are 1.90 Å. Both Nb(2)-O(6) bond lengths are 2.31 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(4), and two equivalent O(6) atoms. The Pb(1)-O(1) bond length is 2.37 Å. Both Pb(1)-O(4) bond lengths are 2.61 Å. Both Pb(1)-O(6) bond lengths are 2.72 Å. In the second Pb site, Pb(2) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(3), and two equivalent O(5) atoms. The Pb(2)-O(2) bond length is 2.54 Å. Both Pb(2)-O(3) bond lengths are 2.54 Å. Both Pb(2)-O(5) bond lengths are 2.80 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one Nb(2), and one Pb(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ti(1), one Nb(1), and one Pb(2) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Nb(1), and two equivalent Pb(2) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Mg(1), one Nb(1), and two equivalent Pb(1) atoms. In the fifth O site, O(5) is bonded in a distorted linear geometry to one Ti(1), one Nb(2), and two equivalent Pb(2) atoms. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Ti(1), one Nb(2), and two equivalent Pb(1) atoms.