Sr3CaMn2O8 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal P4mm space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(4), and four equivalent O(6) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(1), and four equivalent O(6) atoms. In the third Sr site, Sr(3) is bonded in a 9-coordinate geometry to one O(4), four equivalent O(2), and four equivalent O(5) atoms. Ca(1) is bonded in a 9-coordinate geometry to one O(1), four equivalent O(3), and four equivalent O(5) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), and four equivalent O(5) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second Mn site, Mn(2) is bonded to one O(1), one O(4), and four equivalent O(6) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are six inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(2), one Ca(1), and one Mn(2) atom to form distorted OSr4CaMn octahedra that share  a cornercorner with one O(4)Sr5Mn octahedra, corners with four equivalent O(5)Sr2Ca2Mn2 octahedra, corners with four equivalent O(1)Sr4CaMn octahedra, corners with eight equivalent O(6)Sr4Mn2 octahedra, edges with four equivalent O(1)Sr4CaMn octahedra, edges with four equivalent O(3)SrCa4Mn octahedra, and faces with four equivalent O(6)Sr4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. In the second O site, O(2) is bonded to one Sr(1), four equivalent Sr(3), and one Mn(1) atom to form distorted OSr5Mn octahedra that share  a cornercorner with one O(3)SrCa4Mn octahedra, corners with four equivalent O(6)Sr4Mn2 octahedra, corners with four equivalent O(2)Sr5Mn octahedra, corners with eight equivalent O(5)Sr2Ca2Mn2 octahedra, edges with four equivalent O(2)Sr5Mn octahedra, edges with four equivalent O(4)Sr5Mn octahedra, and faces with four equivalent O(5)Sr2Ca2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-57°. In the third O site, O(3) is bonded to one Sr(2), four equivalent Ca(1), and one Mn(1) atom to form distorted OSrCa4Mn octahedra that share  a cornercorner with one O(2)Sr5Mn octahedra, corners with four equivalent O(6)Sr4Mn2 octahedra, corners with four equivalent O(3)SrCa4Mn octahedra, corners with eight equivalent O(5)Sr2Ca2Mn2 octahedra, edges with four equivalent O(1)Sr4CaMn octahedra, edges with four equivalent O(3)SrCa4Mn octahedra, and faces with four equivalent O(5)Sr2Ca2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the fourth O site, O(4) is bonded to one Sr(3), four equivalent Sr(1), and one Mn(2) atom to form distorted OSr5Mn octahedra that share  a cornercorner with one O(1)Sr4CaMn octahedra, corners with four equivalent O(5)Sr2Ca2Mn2 octahedra, corners with four equivalent O(4)Sr5Mn octahedra, corners with eight equivalent O(6)Sr4Mn2 octahedra, edges with four equivalent O(2)Sr5Mn octahedra, edges with four equivalent O(4)Sr5Mn octahedra, and faces with four equivalent O(6)Sr4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-57°. In the fifth O site, O(5) is bonded to two equivalent Sr(3), two equivalent Ca(1), and two equivalent Mn(1) atoms to form distorted OSr2Ca2Mn2 octahedra that share corners with two equivalent O(5)Sr2Ca2Mn2 octahedra, corners with two equivalent O(1)Sr4CaMn octahedra, corners with two equivalent O(4)Sr5Mn octahedra, corners with four equivalent O(2)Sr5Mn octahedra, corners with four equivalent O(3)SrCa4Mn octahedra, edges with two equivalent O(5)Sr2Ca2Mn2 octahedra, faces with two equivalent O(2)Sr5Mn octahedra, faces with two equivalent O(3)SrCa4Mn octahedra, and faces with four equivalent O(5)Sr2Ca2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 2-57°. In the sixth O site, O(6) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Mn(2) atoms to form distorted OSr4Mn2 octahedra that share corners with two equivalent O(6)Sr4Mn2 octahedra, corners with two equivalent O(2)Sr5Mn octahedra, corners with two equivalent O(3)SrCa4Mn octahedra, corners with four equivalent O(1)Sr4CaMn octahedra, corners with four equivalent O(4)Sr5Mn octahedra, edges with two equivalent O(6)Sr4Mn2 octahedra, faces with two equivalent O(1)Sr4CaMn octahedra, faces with two equivalent O(4)Sr5Mn octahedra, and faces with four equivalent O(6)Sr4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-57°.
Sr3CaMn2O8 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal P4mm space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(4), and four equivalent O(6) atoms. The Sr(1)-O(2) bond length is 2.51 Å. All Sr(1)-O(4) bond lengths are 2.71 Å. All Sr(1)-O(6) bond lengths are 2.64 Å. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(1), and four equivalent O(6) atoms. The Sr(2)-O(3) bond length is 2.39 Å. All Sr(2)-O(1) bond lengths are 2.71 Å. All Sr(2)-O(6) bond lengths are 2.64 Å. In the third Sr site, Sr(3) is bonded in a 9-coordinate geometry to one O(4), four equivalent O(2), and four equivalent O(5) atoms. The Sr(3)-O(4) bond length is 2.52 Å. All Sr(3)-O(2) bond lengths are 2.71 Å. All Sr(3)-O(5) bond lengths are 2.66 Å. Ca(1) is bonded in a 9-coordinate geometry to one O(1), four equivalent O(3), and four equivalent O(5) atoms. The Ca(1)-O(1) bond length is 2.41 Å. All Ca(1)-O(3) bond lengths are 2.71 Å. All Ca(1)-O(5) bond lengths are 2.55 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), and four equivalent O(5) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 2°. The Mn(1)-O(2) bond length is 1.98 Å. The Mn(1)-O(3) bond length is 1.92 Å. All Mn(1)-O(5) bond lengths are 1.91 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(4), and four equivalent O(6) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 1°. The Mn(2)-O(1) bond length is 1.99 Å. The Mn(2)-O(4) bond length is 1.98 Å. All Mn(2)-O(6) bond lengths are 1.91 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(2), one Ca(1), and one Mn(2) atom to form distorted OSr4CaMn octahedra that share  a cornercorner with one O(4)Sr5Mn octahedra, corners with four equivalent O(5)Sr2Ca2Mn2 octahedra, corners with four equivalent O(1)Sr4CaMn octahedra, corners with eight equivalent O(6)Sr4Mn2 octahedra, edges with four equivalent O(1)Sr4CaMn octahedra, edges with four equivalent O(3)SrCa4Mn octahedra, and faces with four equivalent O(6)Sr4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. In the second O site, O(2) is bonded to one Sr(1), four equivalent Sr(3), and one Mn(1) atom to form distorted OSr5Mn octahedra that share  a cornercorner with one O(3)SrCa4Mn octahedra, corners with four equivalent O(6)Sr4Mn2 octahedra, corners with four equivalent O(2)Sr5Mn octahedra, corners with eight equivalent O(5)Sr2Ca2Mn2 octahedra, edges with four equivalent O(2)Sr5Mn octahedra, edges with four equivalent O(4)Sr5Mn octahedra, and faces with four equivalent O(5)Sr2Ca2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-57°. In the third O site, O(3) is bonded to one Sr(2), four equivalent Ca(1), and one Mn(1) atom to form distorted OSrCa4Mn octahedra that share  a cornercorner with one O(2)Sr5Mn octahedra, corners with four equivalent O(6)Sr4Mn2 octahedra, corners with four equivalent O(3)SrCa4Mn octahedra, corners with eight equivalent O(5)Sr2Ca2Mn2 octahedra, edges with four equivalent O(1)Sr4CaMn octahedra, edges with four equivalent O(3)SrCa4Mn octahedra, and faces with four equivalent O(5)Sr2Ca2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the fourth O site, O(4) is bonded to one Sr(3), four equivalent Sr(1), and one Mn(2) atom to form distorted OSr5Mn octahedra that share  a cornercorner with one O(1)Sr4CaMn octahedra, corners with four equivalent O(5)Sr2Ca2Mn2 octahedra, corners with four equivalent O(4)Sr5Mn octahedra, corners with eight equivalent O(6)Sr4Mn2 octahedra, edges with four equivalent O(2)Sr5Mn octahedra, edges with four equivalent O(4)Sr5Mn octahedra, and faces with four equivalent O(6)Sr4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-57°. In the fifth O site, O(5) is bonded to two equivalent Sr(3), two equivalent Ca(1), and two equivalent Mn(1) atoms to form distorted OSr2Ca2Mn2 octahedra that share corners with two equivalent O(5)Sr2Ca2Mn2 octahedra, corners with two equivalent O(1)Sr4CaMn octahedra, corners with two equivalent O(4)Sr5Mn octahedra, corners with four equivalent O(2)Sr5Mn octahedra, corners with four equivalent O(3)SrCa4Mn octahedra, edges with two equivalent O(5)Sr2Ca2Mn2 octahedra, faces with two equivalent O(2)Sr5Mn octahedra, faces with two equivalent O(3)SrCa4Mn octahedra, and faces with four equivalent O(5)Sr2Ca2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 2-57°. In the sixth O site, O(6) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Mn(2) atoms to form distorted OSr4Mn2 octahedra that share corners with two equivalent O(6)Sr4Mn2 octahedra, corners with two equivalent O(2)Sr5Mn octahedra, corners with two equivalent O(3)SrCa4Mn octahedra, corners with four equivalent O(1)Sr4CaMn octahedra, corners with four equivalent O(4)Sr5Mn octahedra, edges with two equivalent O(6)Sr4Mn2 octahedra, faces with two equivalent O(1)Sr4CaMn octahedra, faces with two equivalent O(4)Sr5Mn octahedra, and faces with four equivalent O(6)Sr4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-57°.