Ca2YTiO5 crystallizes in the orthorhombic Ima2 space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(2), and four equivalent O(3) atoms. Y(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form YO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Y(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. Ti(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra and corners with two equivalent Y(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent Y(1) atoms to form distorted OCa2Y2 tetrahedra that share corners with two equivalent O(1)Ca2Y2 tetrahedra and corners with eight equivalent O(2)Ca2YTi tetrahedra. In the second O site, O(2) is bonded to two equivalent Ca(1), one Y(1), and one Ti(1) atom to form distorted OCa2YTi tetrahedra that share corners with four equivalent O(1)Ca2Y2 tetrahedra and corners with four equivalent O(2)Ca2YTi tetrahedra. In the third O site, O(3) is bonded in a 6-coordinate geometry to four equivalent Ca(1) and two equivalent Ti(1) atoms.
Ca2YTiO5 crystallizes in the orthorhombic Ima2 space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(2), and four equivalent O(3) atoms. The Ca(1)-O(1) bond length is 2.52 Å. There is one shorter (2.30 Å) and one longer (2.45 Å) Ca(1)-O(2) bond length. There are a spread of Ca(1)-O(3) bond distances ranging from 2.45-2.72 Å. Y(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form YO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Y(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There is one shorter (2.20 Å) and one longer (2.22 Å) Y(1)-O(1) bond length. Both Y(1)-O(2) bond lengths are 2.14 Å. Ti(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra and corners with two equivalent Y(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. Both Ti(1)-O(2) bond lengths are 2.13 Å. There are two shorter (1.99 Å) and two longer (2.02 Å) Ti(1)-O(3) bond lengths. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent Y(1) atoms to form distorted OCa2Y2 tetrahedra that share corners with two equivalent O(1)Ca2Y2 tetrahedra and corners with eight equivalent O(2)Ca2YTi tetrahedra. In the second O site, O(2) is bonded to two equivalent Ca(1), one Y(1), and one Ti(1) atom to form distorted OCa2YTi tetrahedra that share corners with four equivalent O(1)Ca2Y2 tetrahedra and corners with four equivalent O(2)Ca2YTi tetrahedra. In the third O site, O(3) is bonded in a 6-coordinate geometry to four equivalent Ca(1) and two equivalent Ti(1) atoms.