Hf3Ti2(PbO3)5 crystallizes in the monoclinic Cm space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to one O(3), one O(5), two equivalent O(8), and two equivalent O(9) atoms to form HfO6 octahedra that share  a cornercorner with one Hf(3)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Hf(2)O6 octahedra, and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. In the second Hf site, Hf(2) is bonded to one O(1), one O(4), two equivalent O(10), and two equivalent O(9) atoms to form HfO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Hf(1)O6 octahedra, and corners with two equivalent Hf(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. In the third Hf site, Hf(3) is bonded to one O(2), one O(5), two equivalent O(10), and two equivalent O(6) atoms to form HfO6 octahedra that share  a cornercorner with one Hf(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Hf(2)O6 octahedra, and corners with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(3), two equivalent O(6), and two equivalent O(7) atoms to form TiO6 octahedra that share  a cornercorner with one Hf(1)O6 octahedra,  a cornercorner with one Hf(2)O6 octahedra, corners with two equivalent Hf(3)O6 octahedra, and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. In the second Ti site, Ti(2) is bonded to one O(2), one O(4), two equivalent O(7), and two equivalent O(8) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Hf(2)O6 octahedra,  a cornercorner with one Hf(3)O6 octahedra, corners with two equivalent Hf(1)O6 octahedra, and corners with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-15°. There are five inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to one O(3) and two equivalent O(8) atoms. In the second Pb site, Pb(2) is bonded in a 3-coordinate geometry to one O(5) and two equivalent O(10) atoms. In the third Pb site, Pb(3) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(6) atoms. In the fourth Pb site, Pb(4) is bonded in a 3-coordinate geometry to one O(2) and two equivalent O(7) atoms. In the fifth Pb site, Pb(5) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(7), and two equivalent O(9) atoms. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Hf(2), one Ti(1), and one Pb(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Hf(3), one Ti(2), and one Pb(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Hf(1), one Ti(1), and one Pb(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Hf(2), one Ti(2), and one Pb(5) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Hf(1), one Hf(3), and one Pb(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Hf(3), one Ti(1), and one Pb(3) atom. In the seventh O site, O(7) is bonded in a 1-coordinate geometry to one Ti(1), one Ti(2), one Pb(4), and one Pb(5) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Hf(1), one Ti(2), and one Pb(1) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Hf(1), one Hf(2), and one Pb(5) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Hf(2), one Hf(3), and one Pb(2) atom.
Hf3Ti2(PbO3)5 crystallizes in the monoclinic Cm space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to one O(3), one O(5), two equivalent O(8), and two equivalent O(9) atoms to form HfO6 octahedra that share  a cornercorner with one Hf(3)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Hf(2)O6 octahedra, and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. The Hf(1)-O(3) bond length is 2.15 Å. The Hf(1)-O(5) bond length is 2.02 Å. Both Hf(1)-O(8) bond lengths are 2.21 Å. Both Hf(1)-O(9) bond lengths are 2.01 Å. In the second Hf site, Hf(2) is bonded to one O(1), one O(4), two equivalent O(10), and two equivalent O(9) atoms to form HfO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Hf(1)O6 octahedra, and corners with two equivalent Hf(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. The Hf(2)-O(1) bond length is 2.02 Å. The Hf(2)-O(4) bond length is 2.23 Å. Both Hf(2)-O(10) bond lengths are 2.03 Å. Both Hf(2)-O(9) bond lengths are 2.13 Å. In the third Hf site, Hf(3) is bonded to one O(2), one O(5), two equivalent O(10), and two equivalent O(6) atoms to form HfO6 octahedra that share  a cornercorner with one Hf(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Hf(2)O6 octahedra, and corners with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. The Hf(3)-O(2) bond length is 2.06 Å. The Hf(3)-O(5) bond length is 2.14 Å. Both Hf(3)-O(10) bond lengths are 2.14 Å. Both Hf(3)-O(6) bond lengths are 2.04 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(3), two equivalent O(6), and two equivalent O(7) atoms to form TiO6 octahedra that share  a cornercorner with one Hf(1)O6 octahedra,  a cornercorner with one Hf(2)O6 octahedra, corners with two equivalent Hf(3)O6 octahedra, and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. The Ti(1)-O(1) bond length is 2.10 Å. The Ti(1)-O(3) bond length is 1.92 Å. Both Ti(1)-O(6) bond lengths are 2.14 Å. Both Ti(1)-O(7) bond lengths are 1.89 Å. In the second Ti site, Ti(2) is bonded to one O(2), one O(4), two equivalent O(7), and two equivalent O(8) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Hf(2)O6 octahedra,  a cornercorner with one Hf(3)O6 octahedra, corners with two equivalent Hf(1)O6 octahedra, and corners with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-15°. The Ti(2)-O(2) bond length is 2.04 Å. The Ti(2)-O(4) bond length is 1.90 Å. Both Ti(2)-O(7) bond lengths are 2.26 Å. Both Ti(2)-O(8) bond lengths are 1.87 Å. There are five inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to one O(3) and two equivalent O(8) atoms. The Pb(1)-O(3) bond length is 2.53 Å. Both Pb(1)-O(8) bond lengths are 2.55 Å. In the second Pb site, Pb(2) is bonded in a 3-coordinate geometry to one O(5) and two equivalent O(10) atoms. The Pb(2)-O(5) bond length is 2.52 Å. Both Pb(2)-O(10) bond lengths are 2.53 Å. In the third Pb site, Pb(3) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(6) atoms. The Pb(3)-O(1) bond length is 2.49 Å. Both Pb(3)-O(6) bond lengths are 2.44 Å. In the fourth Pb site, Pb(4) is bonded in a 3-coordinate geometry to one O(2) and two equivalent O(7) atoms. The Pb(4)-O(2) bond length is 2.48 Å. Both Pb(4)-O(7) bond lengths are 2.46 Å. In the fifth Pb site, Pb(5) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(7), and two equivalent O(9) atoms. The Pb(5)-O(4) bond length is 2.47 Å. Both Pb(5)-O(7) bond lengths are 2.76 Å. Both Pb(5)-O(9) bond lengths are 2.56 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Hf(2), one Ti(1), and one Pb(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Hf(3), one Ti(2), and one Pb(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Hf(1), one Ti(1), and one Pb(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Hf(2), one Ti(2), and one Pb(5) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Hf(1), one Hf(3), and one Pb(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Hf(3), one Ti(1), and one Pb(3) atom. In the seventh O site, O(7) is bonded in a 1-coordinate geometry to one Ti(1), one Ti(2), one Pb(4), and one Pb(5) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Hf(1), one Ti(2), and one Pb(1) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Hf(1), one Hf(2), and one Pb(5) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Hf(2), one Hf(3), and one Pb(2) atom.