Sr3CaV4O12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one O(3), one O(5), two equivalent O(4), four equivalent O(1), and four equivalent O(2) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with four equivalent Sr(2)O12 cuboctahedra, corners with four equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with two equivalent V(1)O6 octahedra, faces with two equivalent V(3)O6 octahedra, and faces with four equivalent V(2)O6 octahedra. In the second Sr site, Sr(2) is bonded to two equivalent O(3), two equivalent O(4), and eight equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with two equivalent Sr(2)O12 cuboctahedra, corners with two equivalent Ca(1)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, faces with four equivalent V(1)O6 octahedra, and faces with four equivalent V(2)O6 octahedra. Ca(1) is bonded to two equivalent O(4), two equivalent O(5), and eight equivalent O(2) atoms to form CaO12 cuboctahedra that share corners with two equivalent Sr(2)O12 cuboctahedra, corners with two 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 V(2)O6 octahedra, and faces with four equivalent V(3)O6 octahedra. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third V site, V(3) is bonded to two equivalent O(5) and four equivalent O(2) atoms to form VO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with four equivalent V(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 0-1°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Ca(1), one V(2), and one V(3) atom. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Sr(2), two equivalent Sr(1), one Ca(1), and two equivalent V(2) atoms. In the fifth O site, O(5) is bonded to two equivalent Sr(1), two equivalent Ca(1), and two equivalent V(3) atoms to form distorted corner-sharing OSr2Ca2V2 octahedra. The corner-sharing octahedra are not tilted.
Sr3CaV4O12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one O(3), one O(5), two equivalent O(4), four equivalent O(1), and four equivalent O(2) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with four equivalent Sr(2)O12 cuboctahedra, corners with four equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with two equivalent V(1)O6 octahedra, faces with two equivalent V(3)O6 octahedra, and faces with four equivalent V(2)O6 octahedra. The Sr(1)-O(3) bond length is 2.76 Å. The Sr(1)-O(5) bond length is 2.74 Å. Both Sr(1)-O(4) bond lengths are 2.75 Å. All Sr(1)-O(1) bond lengths are 2.76 Å. All Sr(1)-O(2) bond lengths are 2.76 Å. In the second Sr site, Sr(2) is bonded to two equivalent O(3), two equivalent O(4), and eight equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with two equivalent Sr(2)O12 cuboctahedra, corners with two equivalent Ca(1)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, faces with four equivalent V(1)O6 octahedra, and faces with four equivalent V(2)O6 octahedra. Both Sr(2)-O(3) bond lengths are 2.75 Å. Both Sr(2)-O(4) bond lengths are 2.77 Å. All Sr(2)-O(1) bond lengths are 2.76 Å. Ca(1) is bonded to two equivalent O(4), two equivalent O(5), and eight equivalent O(2) atoms to form CaO12 cuboctahedra that share corners with two equivalent Sr(2)O12 cuboctahedra, corners with two 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 V(2)O6 octahedra, and faces with four equivalent V(3)O6 octahedra. Both Ca(1)-O(4) bond lengths are 2.73 Å. Both Ca(1)-O(5) bond lengths are 2.75 Å. All Ca(1)-O(2) bond lengths are 2.74 Å. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both V(1)-O(3) bond lengths are 1.95 Å. All V(1)-O(1) bond lengths are 1.94 Å. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. Both V(2)-O(1) bond lengths are 1.96 Å. Both V(2)-O(2) bond lengths are 1.92 Å. Both V(2)-O(4) bond lengths are 1.95 Å. In the third V site, V(3) is bonded to two equivalent O(5) and four equivalent O(2) atoms to form VO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with four equivalent V(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 0-1°. Both V(3)-O(5) bond lengths are 1.95 Å. All V(3)-O(2) bond lengths are 1.95 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Ca(1), one V(2), and one V(3) atom. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Sr(2), two equivalent Sr(1), one Ca(1), and two equivalent V(2) atoms. In the fifth O site, O(5) is bonded to two equivalent Sr(1), two equivalent Ca(1), and two equivalent V(3) atoms to form distorted corner-sharing OSr2Ca2V2 octahedra. The corner-sharing octahedra are not tilted.