Ca3Ti4PbO12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 20-28°. In the second Ti site, Ti(2) is bonded to one O(2), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 16-28°. Pb(1) is bonded in a 9-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), two equivalent Ti(1), and two equivalent Pb(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Ti(2), and one Pb(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), and two equivalent Ti(2) atoms. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Ca(1), one Ca(2), one Ti(1), one Ti(2), and one Pb(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one Ti(1), one Ti(2), and one Pb(1) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), one Ti(1), one Ti(2), and one Pb(1) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Ti(1), and one Ti(2) atom.
Ca3Ti4PbO12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms. The Ca(1)-O(1) bond length is 2.39 Å. The Ca(1)-O(2) bond length is 2.47 Å. Both Ca(1)-O(5) bond lengths are 2.75 Å. Both Ca(1)-O(6) bond lengths are 2.40 Å. Both Ca(1)-O(8) bond lengths are 2.74 Å. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms. The Ca(2)-O(3) bond length is 2.49 Å. The Ca(2)-O(4) bond length is 2.40 Å. Both Ca(2)-O(5) bond lengths are 2.59 Å. Both Ca(2)-O(7) bond lengths are 2.45 Å. Both Ca(2)-O(8) bond lengths are 2.63 Å. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms. The Ca(3)-O(3) bond length is 2.39 Å. The Ca(3)-O(4) bond length is 2.46 Å. Both Ca(3)-O(6) bond lengths are 2.64 Å. Both Ca(3)-O(7) bond lengths are 2.66 Å. Both Ca(3)-O(8) bond lengths are 2.43 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 20-28°. The Ti(1)-O(1) bond length is 2.01 Å. The Ti(1)-O(3) bond length is 1.96 Å. The Ti(1)-O(5) bond length is 2.03 Å. The Ti(1)-O(6) bond length is 1.95 Å. The Ti(1)-O(7) bond length is 1.95 Å. The Ti(1)-O(8) bond length is 2.03 Å. In the second Ti site, Ti(2) is bonded to one O(2), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 16-28°. The Ti(2)-O(2) bond length is 2.00 Å. The Ti(2)-O(4) bond length is 1.96 Å. The Ti(2)-O(5) bond length is 1.95 Å. The Ti(2)-O(6) bond length is 2.03 Å. The Ti(2)-O(7) bond length is 2.01 Å. The Ti(2)-O(8) bond length is 1.96 Å. Pb(1) is bonded in a 9-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. The Pb(1)-O(2) bond length is 2.52 Å. There is one shorter (2.73 Å) and one longer (2.86 Å) Pb(1)-O(1) bond length. Both Pb(1)-O(5) bond lengths are 2.48 Å. Both Pb(1)-O(6) bond lengths are 2.82 Å. Both Pb(1)-O(7) bond lengths are 2.77 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), two equivalent Ti(1), and two equivalent Pb(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Ti(2), and one Pb(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), and two equivalent Ti(2) atoms. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Ca(1), one Ca(2), one Ti(1), one Ti(2), and one Pb(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one Ti(1), one Ti(2), and one Pb(1) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), one Ti(1), one Ti(2), and one Pb(1) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Ti(1), and one Ti(2) atom.