Ca3Yb2Zr3Ti8O28 crystallizes in the triclinic P1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one O(11), one O(13), one O(14), 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(14), one O(16), one O(18), one O(19), one O(20), one O(22), and one O(9) atom. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one O(11), one O(13), one O(16), one O(21), and one O(24) atom. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 5-coordinate geometry to one O(12), one O(15), one O(3), one O(6), and one O(9) atom. In the second Yb site, Yb(2) is bonded in a 7-coordinate geometry to one O(1), one O(17), one O(2), one O(21), one O(3), one O(4), and one O(8) atom. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to one O(12), one O(14), one O(19), one O(26), one O(28), one O(7), and one O(9) atom. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to one O(16), one O(18), one O(5), one O(6), one O(7), and one O(8) atom. In the third Zr site, Zr(3) is bonded in a 5-coordinate geometry to one O(13), one O(15), one O(17), one O(23), and one O(27) atom. There are eight inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one O(12), one O(18), one O(2), one O(24), one O(25), and one O(8) atom. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one O(1), one O(15), one O(22), one O(23), one O(3), and one O(5) atom. In the third Ti site, Ti(3) is bonded to one O(10), one O(14), one O(18), one O(19), one O(2), and one O(27) atom to form distorted corner-sharing TiO6 octahedra. In the fourth Ti site, Ti(4) is bonded in a 5-coordinate geometry to one O(20), one O(21), one O(22), one O(23), and one O(26) atom. In the fifth Ti site, Ti(5) is bonded in a 5-coordinate geometry to one O(16), one O(24), one O(25), one O(26), and one O(7) atom. In the sixth Ti site, Ti(6) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(17), one O(28), and one O(9) atom. In the seventh Ti site, Ti(7) is bonded in a 7-coordinate geometry to one O(15), one O(22), one O(23), one O(26), one O(28), one O(6), and one O(7) atom. In the eighth Ti site, Ti(8) is bonded to one O(21), one O(23), one O(24), one O(27), and one O(4) atom to form distorted corner-sharing TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(2), one Yb(2), one Ti(2), and one Ti(6) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Yb(2), one Ti(1), and one Ti(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Yb(1), one Yb(2), and one Ti(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Yb(2), and one Ti(8) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Zr(2) and one Ti(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Yb(1), one Zr(2), and one Ti(7) atom. In the seventh O site, O(7) is bonded in a see-saw-like geometry to one Zr(1), one Zr(2), one Ti(5), and one Ti(7) atom. In the eighth O site, O(8) is bonded to one Ca(1), one Yb(2), one Zr(2), and one Ti(1) atom to form distorted corner-sharing OCaYbZrTi tetrahedra. In the ninth O site, O(9) is bonded to one Ca(2), one Yb(1), one Zr(1), and one Ti(6) atom to form distorted OCaYbZrTi trigonal pyramids that share  a cornercorner with one O(22)CaTi3 tetrahedra and  a cornercorner with one O(15)YbZrTi2 trigonal pyramid. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ti(3), one Ti(6), and one O(11) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one Ti(6), and one O(10) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Yb(1), one Zr(1), and one Ti(1) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(3), and one Zr(3) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Zr(1), and one Ti(3) atom. In the fifteenth O site, O(15) is bonded to one Yb(1), one Zr(3), one Ti(2), and one Ti(7) atom to form OYbZrTi2 trigonal pyramids that share  a cornercorner with one O(9)CaYbZrTi trigonal pyramid and  an edgeedge with one O(22)CaTi3 tetrahedra. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), one Zr(2), and one Ti(5) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Yb(2), one Zr(3), and one Ti(6) atom. In the eighteenth O site, O(18) is bonded in a distorted see-saw-like geometry to one Ca(2), one Zr(2), one Ti(1), and one Ti(3) atom. In the nineteenth O site, O(19) is bonded in a distorted water-like geometry to one Ca(2), one Zr(1), and one Ti(3) atom. In the twentieth O site, O(20) is bonded in a distorted water-like geometry to one Ca(2) and one Ti(4) atom. In the twenty-first O site, O(21) is bonded to one Ca(3), one Yb(2), one Ti(4), and one Ti(8) atom to form OCaYbTi2 trigonal pyramids that share  a cornercorner with one O(22)CaTi3 tetrahedra and  a cornercorner with one O(8)CaYbZrTi tetrahedra. In the twenty-second O site, O(22) is bonded to one Ca(2), one Ti(2), one Ti(4), and one Ti(7) atom to form OCaTi3 tetrahedra that share  a cornercorner with one O(21)CaYbTi2 trigonal pyramid,  a cornercorner with one O(9)CaYbZrTi trigonal pyramid, and  an edgeedge with one O(15)YbZrTi2 trigonal pyramid. In the twenty-third O site, O(23) is bonded in a 5-coordinate geometry to one Zr(3), one Ti(2), one Ti(4), one Ti(7), and one Ti(8) atom. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Ca(3), one Ti(1), one Ti(5), and one Ti(8) atom. In the twenty-fifth O site, O(25) is bonded in a water-like geometry to one Ti(1) and one Ti(5) atom. In the twenty-sixth O site, O(26) is bonded in a 4-coordinate geometry to one Zr(1), one Ti(4), one Ti(5), and one Ti(7) atom. In the twenty-seventh O site, O(27) is bonded in a distorted trigonal non-coplanar geometry to one Zr(3), one Ti(3), and one Ti(8) atom. In the twenty-eighth O site, O(28) is bonded in a distorted T-shaped geometry to one Zr(1), one Ti(6), and one Ti(7) atom.
Ca3Yb2Zr3Ti8O28 crystallizes in the triclinic P1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one O(11), one O(13), one O(14), one O(4), and one O(8) atom. The Ca(1)-O(11) bond length is 2.60 Å. The Ca(1)-O(13) bond length is 2.34 Å. The Ca(1)-O(14) bond length is 2.32 Å. The Ca(1)-O(4) bond length is 2.22 Å. The Ca(1)-O(8) bond length is 2.32 Å. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(14), one O(16), one O(18), one O(19), one O(20), one O(22), and one O(9) atom. The Ca(2)-O(1) bond length is 2.64 Å. The Ca(2)-O(14) bond length is 2.37 Å. The Ca(2)-O(16) bond length is 2.85 Å. The Ca(2)-O(18) bond length is 2.34 Å. The Ca(2)-O(19) bond length is 2.94 Å. The Ca(2)-O(20) bond length is 2.27 Å. The Ca(2)-O(22) bond length is 2.26 Å. The Ca(2)-O(9) bond length is 2.37 Å. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one O(11), one O(13), one O(16), one O(21), and one O(24) atom. The Ca(3)-O(11) bond length is 2.41 Å. The Ca(3)-O(13) bond length is 2.20 Å. The Ca(3)-O(16) bond length is 2.43 Å. The Ca(3)-O(21) bond length is 2.30 Å. The Ca(3)-O(24) bond length is 2.50 Å. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 5-coordinate geometry to one O(12), one O(15), one O(3), one O(6), and one O(9) atom. The Yb(1)-O(12) bond length is 2.33 Å. The Yb(1)-O(15) bond length is 2.27 Å. The Yb(1)-O(3) bond length is 2.32 Å. The Yb(1)-O(6) bond length is 2.38 Å. The Yb(1)-O(9) bond length is 2.31 Å. In the second Yb site, Yb(2) is bonded in a 7-coordinate geometry to one O(1), one O(17), one O(2), one O(21), one O(3), one O(4), and one O(8) atom. The Yb(2)-O(1) bond length is 2.69 Å. The Yb(2)-O(17) bond length is 2.36 Å. The Yb(2)-O(2) bond length is 2.37 Å. The Yb(2)-O(21) bond length is 2.36 Å. The Yb(2)-O(3) bond length is 2.45 Å. The Yb(2)-O(4) bond length is 2.43 Å. The Yb(2)-O(8) bond length is 2.43 Å. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to one O(12), one O(14), one O(19), one O(26), one O(28), one O(7), and one O(9) atom. The Zr(1)-O(12) bond length is 2.14 Å. The Zr(1)-O(14) bond length is 2.23 Å. The Zr(1)-O(19) bond length is 2.08 Å. The Zr(1)-O(26) bond length is 2.67 Å. The Zr(1)-O(28) bond length is 2.19 Å. The Zr(1)-O(7) bond length is 2.21 Å. The Zr(1)-O(9) bond length is 2.08 Å. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to one O(16), one O(18), one O(5), one O(6), one O(7), and one O(8) atom. The Zr(2)-O(16) bond length is 2.19 Å. The Zr(2)-O(18) bond length is 2.18 Å. The Zr(2)-O(5) bond length is 2.20 Å. The Zr(2)-O(6) bond length is 2.09 Å. The Zr(2)-O(7) bond length is 2.30 Å. The Zr(2)-O(8) bond length is 2.08 Å. In the third Zr site, Zr(3) is bonded in a 5-coordinate geometry to one O(13), one O(15), one O(17), one O(23), and one O(27) atom. The Zr(3)-O(13) bond length is 1.98 Å. The Zr(3)-O(15) bond length is 2.11 Å. The Zr(3)-O(17) bond length is 1.99 Å. The Zr(3)-O(23) bond length is 2.30 Å. The Zr(3)-O(27) bond length is 2.10 Å. There are eight inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one O(12), one O(18), one O(2), one O(24), one O(25), and one O(8) atom. The Ti(1)-O(12) bond length is 1.96 Å. The Ti(1)-O(18) bond length is 1.90 Å. The Ti(1)-O(2) bond length is 1.94 Å. The Ti(1)-O(24) bond length is 2.58 Å. The Ti(1)-O(25) bond length is 1.92 Å. The Ti(1)-O(8) bond length is 1.99 Å. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one O(1), one O(15), one O(22), one O(23), one O(3), and one O(5) atom. The Ti(2)-O(1) bond length is 2.07 Å. The Ti(2)-O(15) bond length is 2.10 Å. The Ti(2)-O(22) bond length is 1.98 Å. The Ti(2)-O(23) bond length is 2.71 Å. The Ti(2)-O(3) bond length is 1.74 Å. The Ti(2)-O(5) bond length is 1.90 Å. In the third Ti site, Ti(3) is bonded to one O(10), one O(14), one O(18), one O(19), one O(2), and one O(27) atom to form distorted corner-sharing TiO6 octahedra. The Ti(3)-O(10) bond length is 2.24 Å. The Ti(3)-O(14) bond length is 1.99 Å. The Ti(3)-O(18) bond length is 2.31 Å. The Ti(3)-O(19) bond length is 1.77 Å. The Ti(3)-O(2) bond length is 1.91 Å. The Ti(3)-O(27) bond length is 1.96 Å. In the fourth Ti site, Ti(4) is bonded in a 5-coordinate geometry to one O(20), one O(21), one O(22), one O(23), and one O(26) atom. The Ti(4)-O(20) bond length is 1.75 Å. The Ti(4)-O(21) bond length is 1.88 Å. The Ti(4)-O(22) bond length is 1.99 Å. The Ti(4)-O(23) bond length is 2.23 Å. The Ti(4)-O(26) bond length is 1.87 Å. In the fifth Ti site, Ti(5) is bonded in a 5-coordinate geometry to one O(16), one O(24), one O(25), one O(26), and one O(7) atom. The Ti(5)-O(16) bond length is 1.88 Å. The Ti(5)-O(24) bond length is 1.89 Å. The Ti(5)-O(25) bond length is 1.80 Å. The Ti(5)-O(26) bond length is 1.98 Å. The Ti(5)-O(7) bond length is 2.05 Å. In the sixth Ti site, Ti(6) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(17), one O(28), and one O(9) atom. The Ti(6)-O(1) bond length is 1.78 Å. The Ti(6)-O(10) bond length is 2.04 Å. The Ti(6)-O(11) bond length is 2.05 Å. The Ti(6)-O(17) bond length is 1.94 Å. The Ti(6)-O(28) bond length is 2.24 Å. The Ti(6)-O(9) bond length is 2.03 Å. In the seventh Ti site, Ti(7) is bonded in a 7-coordinate geometry to one O(15), one O(22), one O(23), one O(26), one O(28), one O(6), and one O(7) atom. The Ti(7)-O(15) bond length is 2.03 Å. The Ti(7)-O(22) bond length is 2.05 Å. The Ti(7)-O(23) bond length is 2.46 Å. The Ti(7)-O(26) bond length is 2.23 Å. The Ti(7)-O(28) bond length is 1.82 Å. The Ti(7)-O(6) bond length is 1.95 Å. The Ti(7)-O(7) bond length is 2.15 Å. In the eighth Ti site, Ti(8) is bonded to one O(21), one O(23), one O(24), one O(27), and one O(4) atom to form distorted corner-sharing TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 40°. The Ti(8)-O(21) bond length is 2.08 Å. The Ti(8)-O(23) bond length is 1.89 Å. The Ti(8)-O(24) bond length is 1.95 Å. The Ti(8)-O(27) bond length is 2.00 Å. The Ti(8)-O(4) bond length is 1.71 Å. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(2), one Yb(2), one Ti(2), and one Ti(6) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Yb(2), one Ti(1), and one Ti(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Yb(1), one Yb(2), and one Ti(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Yb(2), and one Ti(8) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Zr(2) and one Ti(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Yb(1), one Zr(2), and one Ti(7) atom. In the seventh O site, O(7) is bonded in a see-saw-like geometry to one Zr(1), one Zr(2), one Ti(5), and one Ti(7) atom. In the eighth O site, O(8) is bonded to one Ca(1), one Yb(2), one Zr(2), and one Ti(1) atom to form distorted corner-sharing OCaYbZrTi tetrahedra. In the ninth O site, O(9) is bonded to one Ca(2), one Yb(1), one Zr(1), and one Ti(6) atom to form distorted OCaYbZrTi trigonal pyramids that share  a cornercorner with one O(22)CaTi3 tetrahedra and  a cornercorner with one O(15)YbZrTi2 trigonal pyramid. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ti(3), one Ti(6), and one O(11) atom. The O(10)-O(11) bond length is 1.49 Å. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one Ti(6), and one O(10) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Yb(1), one Zr(1), and one Ti(1) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(3), and one Zr(3) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Zr(1), and one Ti(3) atom. In the fifteenth O site, O(15) is bonded to one Yb(1), one Zr(3), one Ti(2), and one Ti(7) atom to form OYbZrTi2 trigonal pyramids that share  a cornercorner with one O(9)CaYbZrTi trigonal pyramid and  an edgeedge with one O(22)CaTi3 tetrahedra. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), one Zr(2), and one Ti(5) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Yb(2), one Zr(3), and one Ti(6) atom. In the eighteenth O site, O(18) is bonded in a distorted see-saw-like geometry to one Ca(2), one Zr(2), one Ti(1), and one Ti(3) atom. In the nineteenth O site, O(19) is bonded in a distorted water-like geometry to one Ca(2), one Zr(1), and one Ti(3) atom. In the twentieth O site, O(20) is bonded in a distorted water-like geometry to one Ca(2) and one Ti(4) atom. In the twenty-first O site, O(21) is bonded to one Ca(3), one Yb(2), one Ti(4), and one Ti(8) atom to form OCaYbTi2 trigonal pyramids that share  a cornercorner with one O(22)CaTi3 tetrahedra and  a cornercorner with one O(8)CaYbZrTi tetrahedra. In the twenty-second O site, O(22) is bonded to one Ca(2), one Ti(2), one Ti(4), and one Ti(7) atom to form OCaTi3 tetrahedra that share  a cornercorner with one O(21)CaYbTi2 trigonal pyramid,  a cornercorner with one O(9)CaYbZrTi trigonal pyramid, and  an edgeedge with one O(15)YbZrTi2 trigonal pyramid. In the twenty-third O site, O(23) is bonded in a 5-coordinate geometry to one Zr(3), one Ti(2), one Ti(4), one Ti(7), and one Ti(8) atom. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Ca(3), one Ti(1), one Ti(5), and one Ti(8) atom. In the twenty-fifth O site, O(25) is bonded in a water-like geometry to one Ti(1) and one Ti(5) atom. In the twenty-sixth O site, O(26) is bonded in a 4-coordinate geometry to one Zr(1), one Ti(4), one Ti(5), and one Ti(7) atom. In the twenty-seventh O site, O(27) is bonded in a distorted trigonal non-coplanar geometry to one Zr(3), one Ti(3), and one Ti(8) atom. In the twenty-eighth O site, O(28) is bonded in a distorted T-shaped geometry to one Zr(1), one Ti(6), and one Ti(7) atom.