CaTi2Zn2(PO5)2 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(3), one O(8), and one O(9) atom. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(2), one O(4), one O(5), one O(7), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one O(10), one O(3), one O(6), one O(8), and one O(9) atom. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 3-coordinate geometry to one O(1), one O(10), and one O(4) atom. In the second Zn site, Zn(2) is bonded in a 2-coordinate geometry to one O(2), one O(3), and one O(9) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-52°. In the second P site, P(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-49°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Zn(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Zn(2), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Ti(2), one Zn(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(1), one Zn(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Ti(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a tetrahedral geometry to one Ca(1), one Ti(1), one Ti(2), and one Zn(2) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ti(1), one Ti(2), and one Zn(1) atom.
CaTi2Zn2(PO5)2 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(3), one O(8), and one O(9) atom. The Ca(1)-O(1) bond length is 2.45 Å. The Ca(1)-O(10) bond length is 2.54 Å. The Ca(1)-O(3) bond length is 2.46 Å. The Ca(1)-O(8) bond length is 2.54 Å. The Ca(1)-O(9) bond length is 2.35 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(2), one O(4), one O(5), one O(7), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. The Ti(1)-O(10) bond length is 1.87 Å. The Ti(1)-O(2) bond length is 2.06 Å. The Ti(1)-O(4) bond length is 2.09 Å. The Ti(1)-O(5) bond length is 2.03 Å. The Ti(1)-O(7) bond length is 2.00 Å. The Ti(1)-O(9) bond length is 2.08 Å. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one O(10), one O(3), one O(6), one O(8), and one O(9) atom. The Ti(2)-O(10) bond length is 2.11 Å. The Ti(2)-O(3) bond length is 2.14 Å. The Ti(2)-O(6) bond length is 2.05 Å. The Ti(2)-O(8) bond length is 2.06 Å. The Ti(2)-O(9) bond length is 2.02 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 3-coordinate geometry to one O(1), one O(10), and one O(4) atom. The Zn(1)-O(1) bond length is 2.10 Å. The Zn(1)-O(10) bond length is 2.20 Å. The Zn(1)-O(4) bond length is 2.19 Å. In the second Zn site, Zn(2) is bonded in a 2-coordinate geometry to one O(2), one O(3), and one O(9) atom. The Zn(2)-O(2) bond length is 2.25 Å. The Zn(2)-O(3) bond length is 2.53 Å. The Zn(2)-O(9) bond length is 2.07 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-52°. The P(1)-O(1) bond length is 1.54 Å. The P(1)-O(2) bond length is 1.56 Å. The P(1)-O(7) bond length is 1.56 Å. The P(1)-O(8) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-49°. The P(2)-O(3) bond length is 1.55 Å. The P(2)-O(4) bond length is 1.56 Å. The P(2)-O(5) bond length is 1.55 Å. The P(2)-O(6) bond length is 1.54 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Zn(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Zn(2), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Ti(2), one Zn(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(1), one Zn(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Ti(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a tetrahedral geometry to one Ca(1), one Ti(1), one Ti(2), and one Zn(2) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ti(1), one Ti(2), and one Zn(1) atom.