SrCaTi2O6 crystallizes in the orthorhombic Cmcm space group. Sr(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. Ca(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-19°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing OSr2Ca2Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Ti(1) atoms.
SrCaTi2O6 crystallizes in the orthorhombic Cmcm space group. Sr(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. All Sr(1)-O(1) bond lengths are 2.75 Å. There are two shorter (2.58 Å) and two longer (3.04 Å) Sr(1)-O(2) bond lengths. There are two shorter (2.60 Å) and two longer (2.97 Å) Sr(1)-O(3) bond lengths. Ca(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. All Ca(1)-O(1) bond lengths are 2.75 Å. There are two shorter (2.53 Å) and two longer (2.97 Å) Ca(1)-O(2) bond lengths. There are two shorter (2.51 Å) and two longer (3.04 Å) Ca(1)-O(3) bond lengths. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-19°. Both Ti(1)-O(1) bond lengths are 1.97 Å. Both Ti(1)-O(2) bond lengths are 1.98 Å. Both Ti(1)-O(3) bond lengths are 1.97 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing OSr2Ca2Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Ti(1) atoms.