SrCa3V4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. Sr(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), two equivalent O(6), and two equivalent O(8) atoms. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(3), two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 18-26°. In the second V site, V(2) is bonded to one O(2), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 16-26°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Sr(1), one Ca(1), and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sr(1), one Ca(1), and two equivalent V(2) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(3), two equivalent Ca(2), and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), and two equivalent V(2) atoms. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Sr(1), one Ca(2), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Sr(1), one Ca(1), one Ca(3), one V(1), and one V(2) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Sr(1), one Ca(2), one Ca(3), one V(1), and one V(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one V(1), and one V(2) atom.
SrCa3V4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. Sr(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. There is one shorter (2.64 Å) and one longer (2.80 Å) Sr(1)-O(1) bond length. There is one shorter (2.51 Å) and one longer (2.94 Å) Sr(1)-O(2) bond length. Both Sr(1)-O(5) bond lengths are 2.50 Å. Both Sr(1)-O(6) bond lengths are 2.74 Å. Both Sr(1)-O(7) bond lengths are 2.68 Å. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), two equivalent O(6), and two equivalent O(8) atoms. The Ca(1)-O(1) bond length is 2.36 Å. The Ca(1)-O(2) bond length is 2.40 Å. Both Ca(1)-O(6) bond lengths are 2.40 Å. Both Ca(1)-O(8) bond lengths are 2.72 Å. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(3), two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms. The Ca(2)-O(4) bond length is 2.39 Å. There is one shorter (2.55 Å) and one longer (2.89 Å) Ca(2)-O(3) bond length. Both Ca(2)-O(5) bond lengths are 2.59 Å. Both Ca(2)-O(7) bond lengths are 2.44 Å. Both Ca(2)-O(8) bond lengths are 2.66 Å. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms. The Ca(3)-O(3) bond length is 2.35 Å. The Ca(3)-O(4) bond length is 2.43 Å. Both Ca(3)-O(6) bond lengths are 2.66 Å. Both Ca(3)-O(7) bond lengths are 2.75 Å. Both Ca(3)-O(8) bond lengths are 2.42 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 18-26°. The V(1)-O(1) bond length is 2.02 Å. The V(1)-O(3) bond length is 1.97 Å. The V(1)-O(5) bond length is 1.88 Å. The V(1)-O(6) bond length is 2.03 Å. The V(1)-O(7) bond length is 1.87 Å. The V(1)-O(8) bond length is 2.02 Å. In the second V site, V(2) is bonded to one O(2), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 16-26°. The V(2)-O(2) bond length is 2.00 Å. The V(2)-O(4) bond length is 1.98 Å. The V(2)-O(5) bond length is 1.99 Å. The V(2)-O(6) bond length is 1.88 Å. The V(2)-O(7) bond length is 2.02 Å. The V(2)-O(8) bond length is 1.89 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Sr(1), one Ca(1), and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sr(1), one Ca(1), and two equivalent V(2) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(3), two equivalent Ca(2), and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), and two equivalent V(2) atoms. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Sr(1), one Ca(2), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Sr(1), one Ca(1), one Ca(3), one V(1), and one V(2) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Sr(1), one Ca(2), one Ca(3), one V(1), and one V(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one V(1), and one V(2) atom.