SrCaCuO3 crystallizes in the orthorhombic Imm2 space group. Sr(1) is bonded to one O(1), two equivalent O(3), and four equivalent O(2) atoms to form a mixture of distorted corner, face, and edge-sharing SrO7 pentagonal bipyramids. Ca(1) is bonded in a 7-coordinate geometry to one O(2), two equivalent O(3), and four equivalent O(1) atoms. Cu(1) is bonded in a square co-planar geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Sr(1), four equivalent Ca(1), and one Cu(1) atom to form OSrCa4Cu octahedra that share  a cornercorner with one O(2)Sr4CaCu octahedra, corners with four equivalent O(1)SrCa4Cu octahedra, corners with six equivalent O(3)Sr2Ca2Cu2 octahedra, edges with four equivalent O(2)Sr4CaCu octahedra, edges with four equivalent O(1)SrCa4Cu octahedra, and faces with two equivalent O(3)Sr2Ca2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded to four equivalent Sr(1), one Ca(1), and one Cu(1) atom to form OSr4CaCu octahedra that share  a cornercorner with one O(1)SrCa4Cu octahedra, corners with four equivalent O(2)Sr4CaCu octahedra, corners with six equivalent O(3)Sr2Ca2Cu2 octahedra, edges with four equivalent O(2)Sr4CaCu octahedra, edges with four equivalent O(1)SrCa4Cu octahedra, and faces with two equivalent O(3)Sr2Ca2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the third O site, O(3) is bonded to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Cu(1) atoms to form OSr2Ca2Cu2 octahedra that share corners with two equivalent O(3)Sr2Ca2Cu2 octahedra, corners with six equivalent O(2)Sr4CaCu octahedra, corners with six equivalent O(1)SrCa4Cu octahedra, edges with two equivalent O(3)Sr2Ca2Cu2 octahedra, faces with two equivalent O(2)Sr4CaCu octahedra, and faces with two equivalent O(1)SrCa4Cu octahedra. The corner-sharing octahedral tilt angles range from 5-62°.
SrCaCuO3 crystallizes in the orthorhombic Imm2 space group. Sr(1) is bonded to one O(1), two equivalent O(3), and four equivalent O(2) atoms to form a mixture of distorted corner, face, and edge-sharing SrO7 pentagonal bipyramids. The Sr(1)-O(1) bond length is 2.44 Å. Both Sr(1)-O(3) bond lengths are 2.58 Å. All Sr(1)-O(2) bond lengths are 2.61 Å. Ca(1) is bonded in a 7-coordinate geometry to one O(2), two equivalent O(3), and four equivalent O(1) atoms. The Ca(1)-O(2) bond length is 2.40 Å. Both Ca(1)-O(3) bond lengths are 2.45 Å. All Ca(1)-O(1) bond lengths are 2.61 Å. Cu(1) is bonded in a square co-planar geometry to one O(1), one O(2), and two equivalent O(3) atoms. The Cu(1)-O(1) bond length is 1.93 Å. The Cu(1)-O(2) bond length is 1.99 Å. Both Cu(1)-O(3) bond lengths are 1.96 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Sr(1), four equivalent Ca(1), and one Cu(1) atom to form OSrCa4Cu octahedra that share  a cornercorner with one O(2)Sr4CaCu octahedra, corners with four equivalent O(1)SrCa4Cu octahedra, corners with six equivalent O(3)Sr2Ca2Cu2 octahedra, edges with four equivalent O(2)Sr4CaCu octahedra, edges with four equivalent O(1)SrCa4Cu octahedra, and faces with two equivalent O(3)Sr2Ca2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded to four equivalent Sr(1), one Ca(1), and one Cu(1) atom to form OSr4CaCu octahedra that share  a cornercorner with one O(1)SrCa4Cu octahedra, corners with four equivalent O(2)Sr4CaCu octahedra, corners with six equivalent O(3)Sr2Ca2Cu2 octahedra, edges with four equivalent O(2)Sr4CaCu octahedra, edges with four equivalent O(1)SrCa4Cu octahedra, and faces with two equivalent O(3)Sr2Ca2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the third O site, O(3) is bonded to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Cu(1) atoms to form OSr2Ca2Cu2 octahedra that share corners with two equivalent O(3)Sr2Ca2Cu2 octahedra, corners with six equivalent O(2)Sr4CaCu octahedra, corners with six equivalent O(1)SrCa4Cu octahedra, edges with two equivalent O(3)Sr2Ca2Cu2 octahedra, faces with two equivalent O(2)Sr4CaCu octahedra, and faces with two equivalent O(1)SrCa4Cu octahedra. The corner-sharing octahedral tilt angles range from 5-62°.