Sr3Ca(CuO3)2 crystallizes in the monoclinic Cm space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one O(1), one O(5), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent Sr(3)O7 pentagonal bipyramids, corners with four equivalent Ca(1)O7 pentagonal bipyramids, edges with two equivalent Sr(1)O7 pentagonal bipyramids, edges with two equivalent Sr(3)O7 pentagonal bipyramids, edges with three equivalent Sr(2)O7 pentagonal bipyramids, and faces with two equivalent Ca(1)O7 pentagonal bipyramids. In the second Sr site, Sr(2) is bonded to one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent Ca(1)O7 pentagonal bipyramids, corners with four equivalent Sr(3)O7 pentagonal bipyramids, edges with two equivalent Sr(2)O7 pentagonal bipyramids, edges with two equivalent Ca(1)O7 pentagonal bipyramids, edges with three equivalent Sr(1)O7 pentagonal bipyramids, and faces with two equivalent Sr(3)O7 pentagonal bipyramids. In the third Sr site, Sr(3) is bonded to one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent Sr(1)O7 pentagonal bipyramids, corners with four equivalent Sr(2)O7 pentagonal bipyramids, edges with two equivalent Sr(1)O7 pentagonal bipyramids, edges with two equivalent Sr(3)O7 pentagonal bipyramids, edges with three equivalent Ca(1)O7 pentagonal bipyramids, and faces with two equivalent Sr(2)O7 pentagonal bipyramids. Ca(1) is bonded to one O(2), one O(5), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent Sr(2)O7 pentagonal bipyramids, corners with four equivalent Sr(1)O7 pentagonal bipyramids, edges with two equivalent Sr(2)O7 pentagonal bipyramids, edges with two equivalent Ca(1)O7 pentagonal bipyramids, edges with three equivalent Sr(3)O7 pentagonal bipyramids, and faces with two equivalent Sr(1)O7 pentagonal bipyramids. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to one O(2), one O(4), and two equivalent O(6) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to one O(1), one O(3), and two equivalent O(5) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Sr(1), two equivalent Sr(2), two equivalent Sr(3), and one Cu(2) atom to form OSr5Cu octahedra that share  a cornercorner with one O(3)Sr3Ca2Cu octahedra,  a cornercorner with one O(5)Sr3CaCu2 octahedra, corners with four equivalent O(2)Sr4CaCu octahedra, corners with five equivalent O(6)Sr3CaCu2 octahedra, edges with two equivalent O(3)Sr3Ca2Cu octahedra, edges with two equivalent O(4)Sr3Ca2Cu octahedra, edges with two equivalent O(2)Sr4CaCu octahedra, edges with two equivalent O(1)Sr5Cu octahedra, and faces with two equivalent O(5)Sr3CaCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the second O site, O(2) is bonded to two equivalent Sr(2), two equivalent Sr(3), one Ca(1), and one Cu(1) atom to form OSr4CaCu octahedra that share  a cornercorner with one O(4)Sr3Ca2Cu octahedra,  a cornercorner with one O(6)Sr3CaCu2 octahedra, corners with four equivalent O(1)Sr5Cu octahedra, corners with five equivalent O(5)Sr3CaCu2 octahedra, edges with two equivalent O(3)Sr3Ca2Cu octahedra, edges with two equivalent O(4)Sr3Ca2Cu octahedra, edges with two equivalent O(2)Sr4CaCu octahedra, edges with two equivalent O(1)Sr5Cu octahedra, and faces with two equivalent O(6)Sr3CaCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the third O site, O(3) is bonded to one Sr(3), two equivalent Sr(1), two equivalent Ca(1), and one Cu(2) atom to form OSr3Ca2Cu octahedra that share  a cornercorner with one O(5)Sr3CaCu2 octahedra,  a cornercorner with one O(1)Sr5Cu octahedra, corners with four equivalent O(4)Sr3Ca2Cu octahedra, corners with five equivalent O(6)Sr3CaCu2 octahedra, edges with two equivalent O(3)Sr3Ca2Cu octahedra, edges with two equivalent O(4)Sr3Ca2Cu octahedra, edges with two equivalent O(2)Sr4CaCu octahedra, edges with two equivalent O(1)Sr5Cu octahedra, and faces with two equivalent O(5)Sr3CaCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the fourth O site, O(4) is bonded to one Sr(2), two equivalent Sr(1), two equivalent Ca(1), and one Cu(1) atom to form OSr3Ca2Cu octahedra that share  a cornercorner with one O(6)Sr3CaCu2 octahedra,  a cornercorner with one O(2)Sr4CaCu octahedra, corners with four equivalent O(3)Sr3Ca2Cu octahedra, corners with five equivalent O(5)Sr3CaCu2 octahedra, edges with two equivalent O(3)Sr3Ca2Cu octahedra, edges with two equivalent O(4)Sr3Ca2Cu octahedra, edges with two equivalent O(2)Sr4CaCu octahedra, edges with two equivalent O(1)Sr5Cu octahedra, and faces with two equivalent O(6)Sr3CaCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the fifth O site, O(5) is bonded to one Sr(1), one Sr(2), one Sr(3), one Ca(1), and two equivalent Cu(2) atoms to form OSr3CaCu2 octahedra that share  a cornercorner with one O(3)Sr3Ca2Cu octahedra,  a cornercorner with one O(1)Sr5Cu octahedra, corners with two equivalent O(5)Sr3CaCu2 octahedra, corners with five equivalent O(4)Sr3Ca2Cu octahedra, corners with five equivalent O(2)Sr4CaCu octahedra, edges with two equivalent O(6)Sr3CaCu2 octahedra, faces with two equivalent O(3)Sr3Ca2Cu octahedra, and faces with two equivalent O(1)Sr5Cu octahedra. The corner-sharing octahedral tilt angles range from 2-62°. In the sixth O site, O(6) is bonded to one Sr(1), one Sr(2), one Sr(3), one Ca(1), and two equivalent Cu(1) atoms to form OSr3CaCu2 octahedra that share  a cornercorner with one O(4)Sr3Ca2Cu octahedra,  a cornercorner with one O(2)Sr4CaCu octahedra, corners with two equivalent O(6)Sr3CaCu2 octahedra, corners with five equivalent O(3)Sr3Ca2Cu octahedra, corners with five equivalent O(1)Sr5Cu octahedra, edges with two equivalent O(5)Sr3CaCu2 octahedra, faces with two equivalent O(4)Sr3Ca2Cu octahedra, and faces with two equivalent O(2)Sr4CaCu octahedra. The corner-sharing octahedral tilt angles range from 3-62°.
Sr3Ca(CuO3)2 crystallizes in the monoclinic Cm space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one O(1), one O(5), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent Sr(3)O7 pentagonal bipyramids, corners with four equivalent Ca(1)O7 pentagonal bipyramids, edges with two equivalent Sr(1)O7 pentagonal bipyramids, edges with two equivalent Sr(3)O7 pentagonal bipyramids, edges with three equivalent Sr(2)O7 pentagonal bipyramids, and faces with two equivalent Ca(1)O7 pentagonal bipyramids. The Sr(1)-O(1) bond length is 2.49 Å. The Sr(1)-O(5) bond length is 2.54 Å. The Sr(1)-O(6) bond length is 2.55 Å. Both Sr(1)-O(3) bond lengths are 2.68 Å. Both Sr(1)-O(4) bond lengths are 2.68 Å. In the second Sr site, Sr(2) is bonded to one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent Ca(1)O7 pentagonal bipyramids, corners with four equivalent Sr(3)O7 pentagonal bipyramids, edges with two equivalent Sr(2)O7 pentagonal bipyramids, edges with two equivalent Ca(1)O7 pentagonal bipyramids, edges with three equivalent Sr(1)O7 pentagonal bipyramids, and faces with two equivalent Sr(3)O7 pentagonal bipyramids. The Sr(2)-O(4) bond length is 2.48 Å. The Sr(2)-O(5) bond length is 2.63 Å. The Sr(2)-O(6) bond length is 2.59 Å. Both Sr(2)-O(1) bond lengths are 2.64 Å. Both Sr(2)-O(2) bond lengths are 2.62 Å. In the third Sr site, Sr(3) is bonded to one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent Sr(1)O7 pentagonal bipyramids, corners with four equivalent Sr(2)O7 pentagonal bipyramids, edges with two equivalent Sr(1)O7 pentagonal bipyramids, edges with two equivalent Sr(3)O7 pentagonal bipyramids, edges with three equivalent Ca(1)O7 pentagonal bipyramids, and faces with two equivalent Sr(2)O7 pentagonal bipyramids. The Sr(3)-O(3) bond length is 2.47 Å. The Sr(3)-O(5) bond length is 2.56 Å. The Sr(3)-O(6) bond length is 2.53 Å. Both Sr(3)-O(1) bond lengths are 2.64 Å. Both Sr(3)-O(2) bond lengths are 2.62 Å. Ca(1) is bonded to one O(2), one O(5), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent Sr(2)O7 pentagonal bipyramids, corners with four equivalent Sr(1)O7 pentagonal bipyramids, edges with two equivalent Sr(2)O7 pentagonal bipyramids, edges with two equivalent Ca(1)O7 pentagonal bipyramids, edges with three equivalent Sr(3)O7 pentagonal bipyramids, and faces with two equivalent Sr(1)O7 pentagonal bipyramids. The Ca(1)-O(2) bond length is 2.44 Å. The Ca(1)-O(5) bond length is 2.46 Å. The Ca(1)-O(6) bond length is 2.46 Å. Both Ca(1)-O(3) bond lengths are 2.58 Å. Both Ca(1)-O(4) bond lengths are 2.58 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to one O(2), one O(4), and two equivalent O(6) atoms. The Cu(1)-O(2) bond length is 2.00 Å. The Cu(1)-O(4) bond length is 1.95 Å. Both Cu(1)-O(6) bond lengths are 1.97 Å. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to one O(1), one O(3), and two equivalent O(5) atoms. The Cu(2)-O(1) bond length is 1.95 Å. The Cu(2)-O(3) bond length is 1.93 Å. Both Cu(2)-O(5) bond lengths are 1.97 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Sr(1), two equivalent Sr(2), two equivalent Sr(3), and one Cu(2) atom to form OSr5Cu octahedra that share  a cornercorner with one O(3)Sr3Ca2Cu octahedra,  a cornercorner with one O(5)Sr3CaCu2 octahedra, corners with four equivalent O(2)Sr4CaCu octahedra, corners with five equivalent O(6)Sr3CaCu2 octahedra, edges with two equivalent O(3)Sr3Ca2Cu octahedra, edges with two equivalent O(4)Sr3Ca2Cu octahedra, edges with two equivalent O(2)Sr4CaCu octahedra, edges with two equivalent O(1)Sr5Cu octahedra, and faces with two equivalent O(5)Sr3CaCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the second O site, O(2) is bonded to two equivalent Sr(2), two equivalent Sr(3), one Ca(1), and one Cu(1) atom to form OSr4CaCu octahedra that share  a cornercorner with one O(4)Sr3Ca2Cu octahedra,  a cornercorner with one O(6)Sr3CaCu2 octahedra, corners with four equivalent O(1)Sr5Cu octahedra, corners with five equivalent O(5)Sr3CaCu2 octahedra, edges with two equivalent O(3)Sr3Ca2Cu octahedra, edges with two equivalent O(4)Sr3Ca2Cu octahedra, edges with two equivalent O(2)Sr4CaCu octahedra, edges with two equivalent O(1)Sr5Cu octahedra, and faces with two equivalent O(6)Sr3CaCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the third O site, O(3) is bonded to one Sr(3), two equivalent Sr(1), two equivalent Ca(1), and one Cu(2) atom to form OSr3Ca2Cu octahedra that share  a cornercorner with one O(5)Sr3CaCu2 octahedra,  a cornercorner with one O(1)Sr5Cu octahedra, corners with four equivalent O(4)Sr3Ca2Cu octahedra, corners with five equivalent O(6)Sr3CaCu2 octahedra, edges with two equivalent O(3)Sr3Ca2Cu octahedra, edges with two equivalent O(4)Sr3Ca2Cu octahedra, edges with two equivalent O(2)Sr4CaCu octahedra, edges with two equivalent O(1)Sr5Cu octahedra, and faces with two equivalent O(5)Sr3CaCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the fourth O site, O(4) is bonded to one Sr(2), two equivalent Sr(1), two equivalent Ca(1), and one Cu(1) atom to form OSr3Ca2Cu octahedra that share  a cornercorner with one O(6)Sr3CaCu2 octahedra,  a cornercorner with one O(2)Sr4CaCu octahedra, corners with four equivalent O(3)Sr3Ca2Cu octahedra, corners with five equivalent O(5)Sr3CaCu2 octahedra, edges with two equivalent O(3)Sr3Ca2Cu octahedra, edges with two equivalent O(4)Sr3Ca2Cu octahedra, edges with two equivalent O(2)Sr4CaCu octahedra, edges with two equivalent O(1)Sr5Cu octahedra, and faces with two equivalent O(6)Sr3CaCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the fifth O site, O(5) is bonded to one Sr(1), one Sr(2), one Sr(3), one Ca(1), and two equivalent Cu(2) atoms to form OSr3CaCu2 octahedra that share  a cornercorner with one O(3)Sr3Ca2Cu octahedra,  a cornercorner with one O(1)Sr5Cu octahedra, corners with two equivalent O(5)Sr3CaCu2 octahedra, corners with five equivalent O(4)Sr3Ca2Cu octahedra, corners with five equivalent O(2)Sr4CaCu octahedra, edges with two equivalent O(6)Sr3CaCu2 octahedra, faces with two equivalent O(3)Sr3Ca2Cu octahedra, and faces with two equivalent O(1)Sr5Cu octahedra. The corner-sharing octahedral tilt angles range from 2-62°. In the sixth O site, O(6) is bonded to one Sr(1), one Sr(2), one Sr(3), one Ca(1), and two equivalent Cu(1) atoms to form OSr3CaCu2 octahedra that share  a cornercorner with one O(4)Sr3Ca2Cu octahedra,  a cornercorner with one O(2)Sr4CaCu octahedra, corners with two equivalent O(6)Sr3CaCu2 octahedra, corners with five equivalent O(3)Sr3Ca2Cu octahedra, corners with five equivalent O(1)Sr5Cu octahedra, edges with two equivalent O(5)Sr3CaCu2 octahedra, faces with two equivalent O(4)Sr3Ca2Cu octahedra, and faces with two equivalent O(2)Sr4CaCu octahedra. The corner-sharing octahedral tilt angles range from 3-62°.