SrCaCr2O6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Sr(1) is bonded to four equivalent O(1) and eight equivalent O(3) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Cr(1)O6 octahedra. Ca(1) is bonded to four equivalent O(2) and eight equivalent O(3) atoms to form CaO12 cuboctahedra that share corners with four equivalent Ca(1)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Cr(1)O6 octahedra. Cr(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1) and two equivalent Cr(1) atoms to form distorted OSr4Cr2 octahedra that share corners with two equivalent O(2)Ca4Cr2 octahedra, corners with four equivalent O(1)Sr4Cr2 octahedra, and edges with four equivalent O(1)Sr4Cr2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to four equivalent Ca(1) and two equivalent Cr(1) atoms to form distorted OCa4Cr2 octahedra that share corners with two equivalent O(1)Sr4Cr2 octahedra, corners with four equivalent O(2)Ca4Cr2 octahedra, and edges with four equivalent O(2)Ca4Cr2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Cr(1) atoms.
SrCaCr2O6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Sr(1) is bonded to four equivalent O(1) and eight equivalent O(3) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Cr(1)O6 octahedra. All Sr(1)-O(1) bond lengths are 2.70 Å. All Sr(1)-O(3) bond lengths are 2.77 Å. Ca(1) is bonded to four equivalent O(2) and eight equivalent O(3) atoms to form CaO12 cuboctahedra that share corners with four equivalent Ca(1)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Cr(1)O6 octahedra. All Ca(1)-O(2) bond lengths are 2.70 Å. All Ca(1)-O(3) bond lengths are 2.71 Å. Cr(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. The Cr(1)-O(1) bond length is 1.99 Å. The Cr(1)-O(2) bond length is 1.95 Å. All Cr(1)-O(3) bond lengths are 1.91 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1) and two equivalent Cr(1) atoms to form distorted OSr4Cr2 octahedra that share corners with two equivalent O(2)Ca4Cr2 octahedra, corners with four equivalent O(1)Sr4Cr2 octahedra, and edges with four equivalent O(1)Sr4Cr2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to four equivalent Ca(1) and two equivalent Cr(1) atoms to form distorted OCa4Cr2 octahedra that share corners with two equivalent O(1)Sr4Cr2 octahedra, corners with four equivalent O(2)Ca4Cr2 octahedra, and edges with four equivalent O(2)Ca4Cr2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Cr(1) atoms.