CaTi2O6 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CaO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra and corners with six equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the second Ti site, Ti(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra and edges with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. There are six inequivalent O sites. In the first O site, O(6) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent Ti(2) atoms. In the second O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent Ti(1) atoms. In the third O site, O(2) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent Ti(2) atoms. In the fourth O site, O(3) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent Ti(2) atoms. In the fifth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent Ti(1) atoms. In the sixth O site, O(5) is bonded in a trigonal planar geometry to one Ca(1) and two equivalent Ti(1) atoms.
CaTi2O6 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CaO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra and corners with six equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. The Ca(1)-O(1) bond length is 2.36 Å. The Ca(1)-O(2) bond length is 2.39 Å. The Ca(1)-O(3) bond length is 2.34 Å. The Ca(1)-O(4) bond length is 2.41 Å. The Ca(1)-O(5) bond length is 2.35 Å. The Ca(1)-O(6) bond length is 2.39 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. There is one shorter (1.90 Å) and one longer (1.99 Å) Ti(1)-O(1) bond length. There is one shorter (2.05 Å) and one longer (2.08 Å) Ti(1)-O(4) bond length. There is one shorter (1.92 Å) and one longer (1.93 Å) Ti(1)-O(5) bond length. In the second Ti site, Ti(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra and edges with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. There is one shorter (1.95 Å) and one longer (2.07 Å) Ti(2)-O(2) bond length. There is one shorter (1.91 Å) and one longer (1.92 Å) Ti(2)-O(3) bond length. There is one shorter (1.98 Å) and one longer (2.03 Å) Ti(2)-O(6) bond length. There are six inequivalent O sites. In the first O site, O(6) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent Ti(2) atoms. In the second O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent Ti(1) atoms. In the third O site, O(2) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent Ti(2) atoms. In the fourth O site, O(3) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent Ti(2) atoms. In the fifth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent Ti(1) atoms. In the sixth O site, O(5) is bonded in a trigonal planar geometry to one Ca(1) and two equivalent Ti(1) atoms.