CaZr4(PbO4)3 crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one O(12), one O(14), one O(18), one O(2), one O(22), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(10), one O(15), one O(16), one O(23), one O(3), and one O(7) atom. There are eight inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(13), one O(14), one O(15), one O(22), one O(23), and one O(24) atom to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 22-32°. In the second Zr site, Zr(2) is bonded to one O(16), one O(17), one O(18), one O(19), one O(20), and one O(21) atom to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 21-32°. In the third Zr site, Zr(3) is bonded to one O(1), one O(11), one O(18), one O(21), one O(6), and one O(9) atom to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 21-30°. In the fourth Zr site, Zr(4) is bonded to one O(12), one O(16), one O(19), one O(2), one O(4), and one O(7) atom to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 21-32°. In the fifth Zr site, Zr(5) is bonded to one O(10), one O(17), one O(20), one O(3), one O(5), and one O(8) atom to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 22-30°. In the sixth Zr site, Zr(6) is bonded to one O(11), one O(14), one O(2), one O(23), one O(4), and one O(9) atom to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 23-30°. In the seventh Zr site, Zr(7) is bonded to one O(12), one O(15), one O(24), one O(3), one O(5), and one O(7) atom to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 22-30°. In the eighth Zr site, Zr(8) is bonded to one O(1), one O(10), one O(13), one O(22), one O(6), and one O(8) atom to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 21-32°. There are six inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(13), one O(17), one O(24), and one O(8) atom. In the second Pb site, Pb(2) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(18), one O(19), one O(6), and one O(8) atom. In the third Pb site, Pb(3) is bonded in a 6-coordinate geometry to one O(12), one O(15), one O(16), one O(20), one O(4), and one O(9) atom. In the fourth Pb site, Pb(4) is bonded in a 6-coordinate geometry to one O(10), one O(13), one O(17), one O(21), one O(5), and one O(7) atom. In the fifth Pb site, Pb(5) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(22), one O(23), one O(24), and one O(3) atom. In the sixth Pb site, Pb(6) is bonded in a 6-coordinate geometry to one O(19), one O(20), one O(21), one O(4), one O(5), and one O(6) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Zr(3), one Zr(8), one Pb(1), and one Pb(5) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Ca(1), one Zr(4), one Zr(6), and one Pb(5) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Ca(2), one Zr(5), one Zr(7), and one Pb(5) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Zr(4), one Zr(6), one Pb(3), and one Pb(6) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Zr(5), one Zr(7), one Pb(4), and one Pb(6) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Zr(3), one Zr(8), one Pb(2), and one Pb(6) atom. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Ca(2), one Zr(4), one Zr(7), and one Pb(4) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Zr(5), one Zr(8), one Pb(1), and one Pb(2) atom. In the ninth O site, O(9) is bonded in a distorted see-saw-like geometry to one Ca(1), one Zr(3), one Zr(6), and one Pb(3) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Ca(2), one Zr(5), one Zr(8), and one Pb(4) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Zr(3), one Zr(6), one Pb(1), and one Pb(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Ca(1), one Zr(4), one Zr(7), and one Pb(3) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Zr(1), one Zr(8), one Pb(1), and one Pb(4) atom. In the fourteenth O site, O(14) is bonded in a distorted see-saw-like geometry to one Ca(1), one Zr(1), one Zr(6), and one Pb(2) atom. In the fifteenth O site, O(15) is bonded in a distorted see-saw-like geometry to one Ca(2), one Zr(1), one Zr(7), and one Pb(3) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Ca(2), one Zr(2), one Zr(4), and one Pb(3) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Zr(2), one Zr(5), one Pb(1), and one Pb(4) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Ca(1), one Zr(2), one Zr(3), and one Pb(2) atom. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Zr(2), one Zr(4), one Pb(2), and one Pb(6) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Zr(2), one Zr(5), one Pb(3), and one Pb(6) atom. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Zr(2), one Zr(3), one Pb(4), and one Pb(6) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Ca(1), one Zr(1), one Zr(8), and one Pb(5) atom. In the twenty-third O site, O(23) is bonded in a 4-coordinate geometry to one Ca(2), one Zr(1), one Zr(6), and one Pb(5) atom. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Zr(1), one Zr(7), one Pb(1), and one Pb(5) atom.
CaZr4(PbO4)3 crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one O(12), one O(14), one O(18), one O(2), one O(22), and one O(9) atom. The Ca(1)-O(12) bond length is 2.47 Å. The Ca(1)-O(14) bond length is 2.45 Å. The Ca(1)-O(18) bond length is 2.48 Å. The Ca(1)-O(2) bond length is 2.48 Å. The Ca(1)-O(22) bond length is 2.45 Å. The Ca(1)-O(9) bond length is 2.44 Å. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(10), one O(15), one O(16), one O(23), one O(3), and one O(7) atom. The Ca(2)-O(10) bond length is 2.48 Å. The Ca(2)-O(15) bond length is 2.47 Å. The Ca(2)-O(16) bond length is 2.45 Å. The Ca(2)-O(23) bond length is 2.48 Å. The Ca(2)-O(3) bond length is 2.47 Å. The Ca(2)-O(7) bond length is 2.44 Å. There are eight inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(13), one O(14), one O(15), one O(22), one O(23), and one O(24) atom to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 22-32°. The Zr(1)-O(13) bond length is 2.08 Å. The Zr(1)-O(14) bond length is 2.07 Å. The Zr(1)-O(15) bond length is 2.07 Å. The Zr(1)-O(22) bond length is 2.22 Å. The Zr(1)-O(23) bond length is 2.23 Å. The Zr(1)-O(24) bond length is 2.21 Å. In the second Zr site, Zr(2) is bonded to one O(16), one O(17), one O(18), one O(19), one O(20), and one O(21) atom to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 21-32°. The Zr(2)-O(16) bond length is 2.07 Å. The Zr(2)-O(17) bond length is 2.07 Å. The Zr(2)-O(18) bond length is 2.08 Å. The Zr(2)-O(19) bond length is 2.22 Å. The Zr(2)-O(20) bond length is 2.20 Å. The Zr(2)-O(21) bond length is 2.22 Å. In the third Zr site, Zr(3) is bonded to one O(1), one O(11), one O(18), one O(21), one O(6), and one O(9) atom to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 21-30°. The Zr(3)-O(1) bond length is 2.06 Å. The Zr(3)-O(11) bond length is 2.20 Å. The Zr(3)-O(18) bond length is 2.21 Å. The Zr(3)-O(21) bond length is 2.08 Å. The Zr(3)-O(6) bond length is 2.21 Å. The Zr(3)-O(9) bond length is 2.07 Å. In the fourth Zr site, Zr(4) is bonded to one O(12), one O(16), one O(19), one O(2), one O(4), and one O(7) atom to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 21-32°. The Zr(4)-O(12) bond length is 2.23 Å. The Zr(4)-O(16) bond length is 2.21 Å. The Zr(4)-O(19) bond length is 2.08 Å. The Zr(4)-O(2) bond length is 2.07 Å. The Zr(4)-O(4) bond length is 2.20 Å. The Zr(4)-O(7) bond length is 2.07 Å. In the fifth Zr site, Zr(5) is bonded to one O(10), one O(17), one O(20), one O(3), one O(5), and one O(8) atom to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 22-30°. The Zr(5)-O(10) bond length is 2.21 Å. The Zr(5)-O(17) bond length is 2.21 Å. The Zr(5)-O(20) bond length is 2.07 Å. The Zr(5)-O(3) bond length is 2.06 Å. The Zr(5)-O(5) bond length is 2.20 Å. The Zr(5)-O(8) bond length is 2.08 Å. In the sixth Zr site, Zr(6) is bonded to one O(11), one O(14), one O(2), one O(23), one O(4), and one O(9) atom to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 23-30°. The Zr(6)-O(11) bond length is 2.09 Å. The Zr(6)-O(14) bond length is 2.23 Å. The Zr(6)-O(2) bond length is 2.18 Å. The Zr(6)-O(23) bond length is 2.09 Å. The Zr(6)-O(4) bond length is 2.08 Å. The Zr(6)-O(9) bond length is 2.18 Å. In the seventh Zr site, Zr(7) is bonded to one O(12), one O(15), one O(24), one O(3), one O(5), and one O(7) atom to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 22-30°. The Zr(7)-O(12) bond length is 2.08 Å. The Zr(7)-O(15) bond length is 2.18 Å. The Zr(7)-O(24) bond length is 2.09 Å. The Zr(7)-O(3) bond length is 2.18 Å. The Zr(7)-O(5) bond length is 2.08 Å. The Zr(7)-O(7) bond length is 2.23 Å. In the eighth Zr site, Zr(8) is bonded to one O(1), one O(10), one O(13), one O(22), one O(6), and one O(8) atom to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 21-32°. The Zr(8)-O(1) bond length is 2.20 Å. The Zr(8)-O(10) bond length is 2.08 Å. The Zr(8)-O(13) bond length is 2.21 Å. The Zr(8)-O(22) bond length is 2.08 Å. The Zr(8)-O(6) bond length is 2.07 Å. The Zr(8)-O(8) bond length is 2.22 Å. There are six inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(13), one O(17), one O(24), and one O(8) atom. The Pb(1)-O(1) bond length is 2.65 Å. The Pb(1)-O(11) bond length is 2.71 Å. The Pb(1)-O(13) bond length is 2.60 Å. The Pb(1)-O(17) bond length is 2.60 Å. The Pb(1)-O(24) bond length is 2.55 Å. The Pb(1)-O(8) bond length is 2.50 Å. In the second Pb site, Pb(2) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(18), one O(19), one O(6), and one O(8) atom. The Pb(2)-O(11) bond length is 2.52 Å. The Pb(2)-O(14) bond length is 2.60 Å. The Pb(2)-O(18) bond length is 2.67 Å. The Pb(2)-O(19) bond length is 2.64 Å. The Pb(2)-O(6) bond length is 2.61 Å. The Pb(2)-O(8) bond length is 2.68 Å. In the third Pb site, Pb(3) is bonded in a 6-coordinate geometry to one O(12), one O(15), one O(16), one O(20), one O(4), and one O(9) atom. The Pb(3)-O(12) bond length is 2.66 Å. The Pb(3)-O(15) bond length is 2.61 Å. The Pb(3)-O(16) bond length is 2.64 Å. The Pb(3)-O(20) bond length is 2.62 Å. The Pb(3)-O(4) bond length is 2.59 Å. The Pb(3)-O(9) bond length is 2.56 Å. In the fourth Pb site, Pb(4) is bonded in a 6-coordinate geometry to one O(10), one O(13), one O(17), one O(21), one O(5), and one O(7) atom. The Pb(4)-O(10) bond length is 2.68 Å. The Pb(4)-O(13) bond length is 2.66 Å. The Pb(4)-O(17) bond length is 2.54 Å. The Pb(4)-O(21) bond length is 2.64 Å. The Pb(4)-O(5) bond length is 2.58 Å. The Pb(4)-O(7) bond length is 2.61 Å. In the fifth Pb site, Pb(5) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(22), one O(23), one O(24), and one O(3) atom. The Pb(5)-O(1) bond length is 2.61 Å. The Pb(5)-O(2) bond length is 2.62 Å. The Pb(5)-O(22) bond length is 2.61 Å. The Pb(5)-O(23) bond length is 2.63 Å. The Pb(5)-O(24) bond length is 2.57 Å. The Pb(5)-O(3) bond length is 2.57 Å. In the sixth Pb site, Pb(6) is bonded in a 6-coordinate geometry to one O(19), one O(20), one O(21), one O(4), one O(5), and one O(6) atom. The Pb(6)-O(19) bond length is 2.61 Å. The Pb(6)-O(20) bond length is 2.59 Å. The Pb(6)-O(21) bond length is 2.51 Å. The Pb(6)-O(4) bond length is 2.59 Å. The Pb(6)-O(5) bond length is 2.69 Å. The Pb(6)-O(6) bond length is 2.59 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Zr(3), one Zr(8), one Pb(1), and one Pb(5) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Ca(1), one Zr(4), one Zr(6), and one Pb(5) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Ca(2), one Zr(5), one Zr(7), and one Pb(5) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Zr(4), one Zr(6), one Pb(3), and one Pb(6) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Zr(5), one Zr(7), one Pb(4), and one Pb(6) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Zr(3), one Zr(8), one Pb(2), and one Pb(6) atom. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Ca(2), one Zr(4), one Zr(7), and one Pb(4) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Zr(5), one Zr(8), one Pb(1), and one Pb(2) atom. In the ninth O site, O(9) is bonded in a distorted see-saw-like geometry to one Ca(1), one Zr(3), one Zr(6), and one Pb(3) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Ca(2), one Zr(5), one Zr(8), and one Pb(4) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Zr(3), one Zr(6), one Pb(1), and one Pb(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Ca(1), one Zr(4), one Zr(7), and one Pb(3) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Zr(1), one Zr(8), one Pb(1), and one Pb(4) atom. In the fourteenth O site, O(14) is bonded in a distorted see-saw-like geometry to one Ca(1), one Zr(1), one Zr(6), and one Pb(2) atom. In the fifteenth O site, O(15) is bonded in a distorted see-saw-like geometry to one Ca(2), one Zr(1), one Zr(7), and one Pb(3) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Ca(2), one Zr(2), one Zr(4), and one Pb(3) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Zr(2), one Zr(5), one Pb(1), and one Pb(4) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Ca(1), one Zr(2), one Zr(3), and one Pb(2) atom. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Zr(2), one Zr(4), one Pb(2), and one Pb(6) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Zr(2), one Zr(5), one Pb(3), and one Pb(6) atom. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Zr(2), one Zr(3), one Pb(4), and one Pb(6) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Ca(1), one Zr(1), one Zr(8), and one Pb(5) atom. In the twenty-third O site, O(23) is bonded in a 4-coordinate geometry to one Ca(2), one Zr(1), one Zr(6), and one Pb(5) atom. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Zr(1), one Zr(7), one Pb(1), and one Pb(5) atom.