Ca3Cd5(P2O7)4 crystallizes in the triclinic P1 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(10), one O(2), one O(20), one O(22), one O(24), one O(26), one O(4), and one O(8) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(17), one O(21), one O(23), one O(27), one O(3), and one O(5) atom. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(12), one O(18), one O(2), one O(22), one O(24), one O(28), one O(4), and one O(6) atom. There are five inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one O(17), one O(25), one O(28), one O(3), one O(7), and one O(9) atom to form CdO6 octahedra that share  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one Cd(4)O6 octahedra. In the second Cd site, Cd(2) is bonded to one O(10), one O(18), one O(26), one O(27), one O(4), and one O(8) atom to form CdO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Cd(3)O6 octahedra. In the third Cd site, Cd(3) is bonded to one O(1), one O(11), one O(19), one O(26), one O(27), and one O(5) atom to form CdO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Cd(2)O6 octahedra. In the fourth Cd site, Cd(4) is bonded to one O(12), one O(2), one O(20), one O(25), one O(28), and one O(6) atom to form CdO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Cd(1)O6 octahedra. In the fifth Cd site, Cd(5) is bonded in a 7-coordinate geometry to one O(1), one O(19), one O(21), one O(23), one O(25), one O(7), and one O(9) atom. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(13), one O(17), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Cd(4)O6 octahedra, corners with two equivalent Cd(1)O6 octahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-61°. In the second P site, P(2) is bonded to one O(10), one O(14), one O(18), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Cd(3)O6 octahedra, corners with two equivalent Cd(2)O6 octahedra, and  a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-61°. In the third P site, P(3) is bonded to one O(11), one O(15), one O(19), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Cd(2)O6 octahedra, corners with two equivalent Cd(3)O6 octahedra, and  a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-61°. In the fourth P site, P(4) is bonded to one O(12), one O(16), one O(20), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Cd(1)O6 octahedra, corners with two equivalent Cd(4)O6 octahedra, and  a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-61°. In the fifth P site, P(5) is bonded to one O(1), one O(13), one O(21), and one O(25) atom to form PO4 tetrahedra that share  a cornercorner with one Cd(1)O6 octahedra,  a cornercorner with one Cd(3)O6 octahedra,  a cornercorner with one Cd(4)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-62°. In the sixth P site, P(6) is bonded to one O(14), one O(2), one O(22), and one O(26) atom to form PO4 tetrahedra that share  a cornercorner with one Cd(2)O6 octahedra,  a cornercorner with one Cd(3)O6 octahedra,  a cornercorner with one Cd(4)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-62°. In the seventh P site, P(7) is bonded to one O(15), one O(23), one O(27), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Cd(1)O6 octahedra,  a cornercorner with one Cd(2)O6 octahedra,  a cornercorner with one Cd(3)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-62°. In the eighth P site, P(8) is bonded to one O(16), one O(24), one O(28), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Cd(1)O6 octahedra,  a cornercorner with one Cd(2)O6 octahedra,  a cornercorner with one Cd(4)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-62°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Ca(2), one Cd(3), one Cd(5), and one P(5) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(3), one Cd(4), and one P(6) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Ca(2), one Cd(1), and one P(7) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(3), one Cd(2), and one P(8) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ca(2), one Cd(3), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ca(3), one Cd(4), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Cd(1), one Cd(5), and one P(4) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ca(1), one Cd(2), and one P(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Cd(1), one Cd(5), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ca(1), one Cd(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ca(2), one Cd(3), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ca(3), one Cd(4), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one P(1) and one P(5) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one P(2) and one P(6) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one P(3) and one P(7) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one P(4) and one P(8) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Ca(2), one Cd(1), and one P(1) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Ca(3), one Cd(2), and one P(2) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Cd(3), one Cd(5), and one P(3) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Ca(1), one Cd(4), and one P(4) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Ca(2), one Cd(5), and one P(5) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(3), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Ca(2), one Cd(5), and one P(7) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(3), and one P(8) atom. In the twenty-fifth O site, O(25) is bonded in a 3-coordinate geometry to one Cd(1), one Cd(4), one Cd(5), and one P(5) atom. In the twenty-sixth O site, O(26) is bonded in a 4-coordinate geometry to one Ca(1), one Cd(2), one Cd(3), and one P(6) atom. In the twenty-seventh O site, O(27) is bonded in a 4-coordinate geometry to one Ca(2), one Cd(2), one Cd(3), and one P(7) atom. In the twenty-eighth O site, O(28) is bonded in a 4-coordinate geometry to one Ca(3), one Cd(1), one Cd(4), and one P(8) atom.
Ca3Cd5(P2O7)4 crystallizes in the triclinic P1 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(10), one O(2), one O(20), one O(22), one O(24), one O(26), one O(4), and one O(8) atom. The Ca(1)-O(10) bond length is 2.58 Å. The Ca(1)-O(2) bond length is 2.50 Å. The Ca(1)-O(20) bond length is 2.50 Å. The Ca(1)-O(22) bond length is 2.38 Å. The Ca(1)-O(24) bond length is 2.44 Å. The Ca(1)-O(26) bond length is 2.73 Å. The Ca(1)-O(4) bond length is 3.08 Å. The Ca(1)-O(8) bond length is 2.36 Å. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(17), one O(21), one O(23), one O(27), one O(3), and one O(5) atom. The Ca(2)-O(1) bond length is 3.08 Å. The Ca(2)-O(11) bond length is 2.58 Å. The Ca(2)-O(17) bond length is 2.48 Å. The Ca(2)-O(21) bond length is 2.44 Å. The Ca(2)-O(23) bond length is 2.38 Å. The Ca(2)-O(27) bond length is 2.73 Å. The Ca(2)-O(3) bond length is 2.50 Å. The Ca(2)-O(5) bond length is 2.37 Å. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(12), one O(18), one O(2), one O(22), one O(24), one O(28), one O(4), and one O(6) atom. The Ca(3)-O(12) bond length is 2.58 Å. The Ca(3)-O(18) bond length is 2.49 Å. The Ca(3)-O(2) bond length is 3.08 Å. The Ca(3)-O(22) bond length is 2.44 Å. The Ca(3)-O(24) bond length is 2.38 Å. The Ca(3)-O(28) bond length is 2.73 Å. The Ca(3)-O(4) bond length is 2.50 Å. The Ca(3)-O(6) bond length is 2.36 Å. There are five inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one O(17), one O(25), one O(28), one O(3), one O(7), and one O(9) atom to form CdO6 octahedra that share  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one Cd(4)O6 octahedra. The Cd(1)-O(17) bond length is 2.30 Å. The Cd(1)-O(25) bond length is 2.36 Å. The Cd(1)-O(28) bond length is 2.37 Å. The Cd(1)-O(3) bond length is 2.32 Å. The Cd(1)-O(7) bond length is 2.33 Å. The Cd(1)-O(9) bond length is 2.34 Å. In the second Cd site, Cd(2) is bonded to one O(10), one O(18), one O(26), one O(27), one O(4), and one O(8) atom to form CdO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Cd(3)O6 octahedra. The Cd(2)-O(10) bond length is 2.34 Å. The Cd(2)-O(18) bond length is 2.31 Å. The Cd(2)-O(26) bond length is 2.37 Å. The Cd(2)-O(27) bond length is 2.36 Å. The Cd(2)-O(4) bond length is 2.34 Å. The Cd(2)-O(8) bond length is 2.32 Å. In the third Cd site, Cd(3) is bonded to one O(1), one O(11), one O(19), one O(26), one O(27), and one O(5) atom to form CdO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Cd(2)O6 octahedra. The Cd(3)-O(1) bond length is 2.34 Å. The Cd(3)-O(11) bond length is 2.34 Å. The Cd(3)-O(19) bond length is 2.30 Å. The Cd(3)-O(26) bond length is 2.37 Å. The Cd(3)-O(27) bond length is 2.36 Å. The Cd(3)-O(5) bond length is 2.32 Å. In the fourth Cd site, Cd(4) is bonded to one O(12), one O(2), one O(20), one O(25), one O(28), and one O(6) atom to form CdO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Cd(1)O6 octahedra. The Cd(4)-O(12) bond length is 2.34 Å. The Cd(4)-O(2) bond length is 2.34 Å. The Cd(4)-O(20) bond length is 2.30 Å. The Cd(4)-O(25) bond length is 2.35 Å. The Cd(4)-O(28) bond length is 2.37 Å. The Cd(4)-O(6) bond length is 2.32 Å. In the fifth Cd site, Cd(5) is bonded in a 7-coordinate geometry to one O(1), one O(19), one O(21), one O(23), one O(25), one O(7), and one O(9) atom. The Cd(5)-O(1) bond length is 2.51 Å. The Cd(5)-O(19) bond length is 2.49 Å. The Cd(5)-O(21) bond length is 2.37 Å. The Cd(5)-O(23) bond length is 2.43 Å. The Cd(5)-O(25) bond length is 2.75 Å. The Cd(5)-O(7) bond length is 2.35 Å. The Cd(5)-O(9) bond length is 2.57 Å. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(13), one O(17), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Cd(4)O6 octahedra, corners with two equivalent Cd(1)O6 octahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-61°. The P(1)-O(13) bond length is 1.64 Å. The P(1)-O(17) bond length is 1.52 Å. The P(1)-O(6) bond length is 1.54 Å. The P(1)-O(9) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(10), one O(14), one O(18), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Cd(3)O6 octahedra, corners with two equivalent Cd(2)O6 octahedra, and  a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-61°. The P(2)-O(10) bond length is 1.53 Å. The P(2)-O(14) bond length is 1.64 Å. The P(2)-O(18) bond length is 1.52 Å. The P(2)-O(5) bond length is 1.54 Å. In the third P site, P(3) is bonded to one O(11), one O(15), one O(19), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Cd(2)O6 octahedra, corners with two equivalent Cd(3)O6 octahedra, and  a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-61°. The P(3)-O(11) bond length is 1.53 Å. The P(3)-O(15) bond length is 1.64 Å. The P(3)-O(19) bond length is 1.53 Å. The P(3)-O(8) bond length is 1.54 Å. In the fourth P site, P(4) is bonded to one O(12), one O(16), one O(20), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Cd(1)O6 octahedra, corners with two equivalent Cd(4)O6 octahedra, and  a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-61°. The P(4)-O(12) bond length is 1.53 Å. The P(4)-O(16) bond length is 1.65 Å. The P(4)-O(20) bond length is 1.52 Å. The P(4)-O(7) bond length is 1.55 Å. In the fifth P site, P(5) is bonded to one O(1), one O(13), one O(21), and one O(25) atom to form PO4 tetrahedra that share  a cornercorner with one Cd(1)O6 octahedra,  a cornercorner with one Cd(3)O6 octahedra,  a cornercorner with one Cd(4)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-62°. The P(5)-O(1) bond length is 1.55 Å. The P(5)-O(13) bond length is 1.61 Å. The P(5)-O(21) bond length is 1.53 Å. The P(5)-O(25) bond length is 1.55 Å. In the sixth P site, P(6) is bonded to one O(14), one O(2), one O(22), and one O(26) atom to form PO4 tetrahedra that share  a cornercorner with one Cd(2)O6 octahedra,  a cornercorner with one Cd(3)O6 octahedra,  a cornercorner with one Cd(4)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-62°. The P(6)-O(14) bond length is 1.61 Å. The P(6)-O(2) bond length is 1.54 Å. The P(6)-O(22) bond length is 1.52 Å. The P(6)-O(26) bond length is 1.56 Å. In the seventh P site, P(7) is bonded to one O(15), one O(23), one O(27), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Cd(1)O6 octahedra,  a cornercorner with one Cd(2)O6 octahedra,  a cornercorner with one Cd(3)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-62°. The P(7)-O(15) bond length is 1.61 Å. The P(7)-O(23) bond length is 1.53 Å. The P(7)-O(27) bond length is 1.56 Å. The P(7)-O(3) bond length is 1.54 Å. In the eighth P site, P(8) is bonded to one O(16), one O(24), one O(28), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Cd(1)O6 octahedra,  a cornercorner with one Cd(2)O6 octahedra,  a cornercorner with one Cd(4)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-62°. The P(8)-O(16) bond length is 1.61 Å. The P(8)-O(24) bond length is 1.52 Å. The P(8)-O(28) bond length is 1.55 Å. The P(8)-O(4) bond length is 1.54 Å. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Ca(2), one Cd(3), one Cd(5), and one P(5) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(3), one Cd(4), and one P(6) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Ca(2), one Cd(1), and one P(7) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(3), one Cd(2), and one P(8) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ca(2), one Cd(3), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ca(3), one Cd(4), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Cd(1), one Cd(5), and one P(4) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ca(1), one Cd(2), and one P(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Cd(1), one Cd(5), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ca(1), one Cd(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ca(2), one Cd(3), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ca(3), one Cd(4), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one P(1) and one P(5) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one P(2) and one P(6) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one P(3) and one P(7) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one P(4) and one P(8) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Ca(2), one Cd(1), and one P(1) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Ca(3), one Cd(2), and one P(2) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Cd(3), one Cd(5), and one P(3) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Ca(1), one Cd(4), and one P(4) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Ca(2), one Cd(5), and one P(5) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(3), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Ca(2), one Cd(5), and one P(7) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(3), and one P(8) atom. In the twenty-fifth O site, O(25) is bonded in a 3-coordinate geometry to one Cd(1), one Cd(4), one Cd(5), and one P(5) atom. In the twenty-sixth O site, O(26) is bonded in a 4-coordinate geometry to one Ca(1), one Cd(2), one Cd(3), and one P(6) atom. In the twenty-seventh O site, O(27) is bonded in a 4-coordinate geometry to one Ca(2), one Cd(2), one Cd(3), and one P(7) atom. In the twenty-eighth O site, O(28) is bonded in a 4-coordinate geometry to one Ca(3), one Cd(1), one Cd(4), and one P(8) atom.