SrCaMn2O6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 space group. Sr(1) is bonded to two equivalent O(1), two equivalent O(2), four equivalent O(3), and four equivalent O(4) 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 Sr(1)O12 cuboctahedra, faces with four equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Mn(1)O6 octahedra, and faces with four equivalent Mn(2)O6 octahedra. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), four equivalent O(3), and four equivalent O(4) 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 Ca(1)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Mn(1)O6 octahedra, and faces with four equivalent Mn(2)O6 octahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Mn(2)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 2-5°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(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 2-10°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Ca(1), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded to two equivalent Sr(1), two equivalent Ca(1), one Mn(1), and one Mn(2) atom to form a mixture of distorted edge, corner, and face-sharing OSr2Ca2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 54-62°.
SrCaMn2O6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 space group. Sr(1) is bonded to two equivalent O(1), two equivalent O(2), four equivalent O(3), and four equivalent O(4) 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 Sr(1)O12 cuboctahedra, faces with four equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Mn(1)O6 octahedra, and faces with four equivalent Mn(2)O6 octahedra. Both Sr(1)-O(1) bond lengths are 2.71 Å. There is one shorter (2.69 Å) and one longer (2.75 Å) Sr(1)-O(2) bond length. All Sr(1)-O(3) bond lengths are 2.70 Å. All Sr(1)-O(4) bond lengths are 2.76 Å. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), four equivalent O(3), and four equivalent O(4) 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 Ca(1)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Mn(1)O6 octahedra, and faces with four equivalent Mn(2)O6 octahedra. There is one shorter (2.49 Å) and one longer (2.95 Å) Ca(1)-O(1) bond length. Both Ca(1)-O(2) bond lengths are 2.71 Å. All Ca(1)-O(3) bond lengths are 2.78 Å. All Ca(1)-O(4) bond lengths are 2.61 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Mn(2)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 2-5°. Both Mn(1)-O(2) bond lengths are 1.92 Å. Both Mn(1)-O(3) bond lengths are 1.95 Å. Both Mn(1)-O(4) bond lengths are 1.88 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(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 2-10°. Both Mn(2)-O(1) bond lengths are 1.92 Å. Both Mn(2)-O(3) bond lengths are 1.86 Å. Both Mn(2)-O(4) bond lengths are 1.98 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Ca(1), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded to two equivalent Sr(1), two equivalent Ca(1), one Mn(1), and one Mn(2) atom to form a mixture of distorted edge, corner, and face-sharing OSr2Ca2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 54-62°.