CaTiTa(PO4)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(11), one O(14), one O(18), one O(22), one O(3), and one O(7) atom. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(10), one O(15), one O(17), one O(19), one O(6), and one O(8) atom. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(12), one O(14), one O(20), one O(3), one O(7), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the second Ti site, Ti(2) is bonded to one O(15), one O(17), one O(19), one O(21), one O(23), and one O(24) atom to form TiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(1), one O(10), one O(2), one O(4), one O(6), and one O(8) atom to form TaO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the second Ta site, Ta(2) is bonded to one O(11), one O(13), one O(16), one O(18), one O(22), and one O(5) atom to form TaO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(24), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ta(1)O6 octahedra, and  a cornercorner with one Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-41°. In the second P site, P(2) is bonded to one O(13), one O(21), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ta(1)O6 octahedra, and  a cornercorner with one Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-41°. In the third P site, P(3) is bonded to one O(10), one O(14), one O(16), and one O(23) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ta(1)O6 octahedra, and  a cornercorner with one Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-41°. In the fourth P site, P(4) is bonded to one O(11), one O(15), one O(2), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ta(1)O6 octahedra, and  a cornercorner with one Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-41°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ta(1)O6 octahedra, and  a cornercorner with one Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-41°. In the sixth P site, P(6) is bonded to one O(1), one O(19), one O(20), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ta(1)O6 octahedra, and  a cornercorner with one Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-41°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ta(1) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ta(1) and one P(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ta(1) and one P(5) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ta(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ca(2), one Ta(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ca(2), one Ta(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(4) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ca(2), one Ta(1), and one P(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ca(1), one Ta(2), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Ta(2) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Ca(2), one Ti(2), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Ta(2) and one P(3) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Ca(2), one Ti(2), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Ca(1), one Ta(2), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Ca(2), one Ti(2), and one P(6) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(6) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(2) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Ca(1), one Ta(2), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom.
CaTiTa(PO4)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(11), one O(14), one O(18), one O(22), one O(3), and one O(7) atom. The Ca(1)-O(11) bond length is 2.46 Å. The Ca(1)-O(14) bond length is 2.38 Å. The Ca(1)-O(18) bond length is 2.45 Å. The Ca(1)-O(22) bond length is 2.45 Å. The Ca(1)-O(3) bond length is 2.38 Å. The Ca(1)-O(7) bond length is 2.39 Å. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(10), one O(15), one O(17), one O(19), one O(6), and one O(8) atom. The Ca(2)-O(10) bond length is 2.46 Å. The Ca(2)-O(15) bond length is 2.38 Å. The Ca(2)-O(17) bond length is 2.38 Å. The Ca(2)-O(19) bond length is 2.38 Å. The Ca(2)-O(6) bond length is 2.46 Å. The Ca(2)-O(8) bond length is 2.47 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(12), one O(14), one O(20), one O(3), one O(7), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. The Ti(1)-O(12) bond length is 1.99 Å. The Ti(1)-O(14) bond length is 2.11 Å. The Ti(1)-O(20) bond length is 1.99 Å. The Ti(1)-O(3) bond length is 2.11 Å. The Ti(1)-O(7) bond length is 2.10 Å. The Ti(1)-O(9) bond length is 2.00 Å. In the second Ti site, Ti(2) is bonded to one O(15), one O(17), one O(19), one O(21), one O(23), and one O(24) atom to form TiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. The Ti(2)-O(15) bond length is 2.11 Å. The Ti(2)-O(17) bond length is 2.10 Å. The Ti(2)-O(19) bond length is 2.11 Å. The Ti(2)-O(21) bond length is 1.98 Å. The Ti(2)-O(23) bond length is 1.98 Å. The Ti(2)-O(24) bond length is 1.98 Å. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(1), one O(10), one O(2), one O(4), one O(6), and one O(8) atom to form TaO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. The Ta(1)-O(1) bond length is 2.01 Å. The Ta(1)-O(10) bond length is 2.10 Å. The Ta(1)-O(2) bond length is 2.00 Å. The Ta(1)-O(4) bond length is 2.01 Å. The Ta(1)-O(6) bond length is 2.09 Å. The Ta(1)-O(8) bond length is 2.09 Å. In the second Ta site, Ta(2) is bonded to one O(11), one O(13), one O(16), one O(18), one O(22), and one O(5) atom to form TaO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. The Ta(2)-O(11) bond length is 2.09 Å. The Ta(2)-O(13) bond length is 2.01 Å. The Ta(2)-O(16) bond length is 2.01 Å. The Ta(2)-O(18) bond length is 2.09 Å. The Ta(2)-O(22) bond length is 2.09 Å. The Ta(2)-O(5) bond length is 2.00 Å. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(24), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ta(1)O6 octahedra, and  a cornercorner with one Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-41°. The P(1)-O(24) bond length is 1.52 Å. The P(1)-O(3) bond length is 1.54 Å. The P(1)-O(5) bond length is 1.56 Å. The P(1)-O(6) bond length is 1.57 Å. In the second P site, P(2) is bonded to one O(13), one O(21), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ta(1)O6 octahedra, and  a cornercorner with one Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-41°. The P(2)-O(13) bond length is 1.56 Å. The P(2)-O(21) bond length is 1.52 Å. The P(2)-O(7) bond length is 1.54 Å. The P(2)-O(8) bond length is 1.57 Å. In the third P site, P(3) is bonded to one O(10), one O(14), one O(16), and one O(23) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ta(1)O6 octahedra, and  a cornercorner with one Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-41°. The P(3)-O(10) bond length is 1.57 Å. The P(3)-O(14) bond length is 1.54 Å. The P(3)-O(16) bond length is 1.56 Å. The P(3)-O(23) bond length is 1.52 Å. In the fourth P site, P(4) is bonded to one O(11), one O(15), one O(2), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ta(1)O6 octahedra, and  a cornercorner with one Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-41°. The P(4)-O(11) bond length is 1.57 Å. The P(4)-O(15) bond length is 1.54 Å. The P(4)-O(2) bond length is 1.56 Å. The P(4)-O(9) bond length is 1.52 Å. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ta(1)O6 octahedra, and  a cornercorner with one Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-41°. The P(5)-O(12) bond length is 1.52 Å. The P(5)-O(17) bond length is 1.54 Å. The P(5)-O(18) bond length is 1.57 Å. The P(5)-O(4) bond length is 1.55 Å. In the sixth P site, P(6) is bonded to one O(1), one O(19), one O(20), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ta(1)O6 octahedra, and  a cornercorner with one Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-41°. The P(6)-O(1) bond length is 1.56 Å. The P(6)-O(19) bond length is 1.54 Å. The P(6)-O(20) bond length is 1.52 Å. The P(6)-O(22) bond length is 1.57 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ta(1) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ta(1) and one P(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ta(1) and one P(5) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ta(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ca(2), one Ta(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ca(2), one Ta(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(4) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ca(2), one Ta(1), and one P(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ca(1), one Ta(2), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Ta(2) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Ca(2), one Ti(2), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Ta(2) and one P(3) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Ca(2), one Ti(2), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Ca(1), one Ta(2), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Ca(2), one Ti(2), and one P(6) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(6) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(2) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Ca(1), one Ta(2), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom.