Ca3Mn4BiO12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 25-28°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 25-28°. Bi(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one Mn(1), one Mn(2), and one Bi(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Mn(1), one Mn(2), and one Bi(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), one Mn(1), one Mn(2), and one Bi(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Mn(2), and one Bi(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Mn(1), and one Bi(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), and two equivalent Mn(2) atoms. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), and two equivalent Mn(1) atoms.
Ca3Mn4BiO12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. The Ca(1)-O(5) bond length is 2.36 Å. The Ca(1)-O(6) bond length is 2.45 Å. Both Ca(1)-O(1) bond lengths are 2.39 Å. Both Ca(1)-O(2) bond lengths are 2.62 Å. Both Ca(1)-O(3) bond lengths are 2.65 Å. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. The Ca(2)-O(7) bond length is 2.43 Å. The Ca(2)-O(8) bond length is 2.36 Å. Both Ca(2)-O(2) bond lengths are 2.65 Å. Both Ca(2)-O(3) bond lengths are 2.64 Å. Both Ca(2)-O(4) bond lengths are 2.38 Å. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. The Ca(3)-O(7) bond length is 2.33 Å. The Ca(3)-O(8) bond length is 2.43 Å. Both Ca(3)-O(1) bond lengths are 2.70 Å. Both Ca(3)-O(3) bond lengths are 2.37 Å. Both Ca(3)-O(4) bond lengths are 2.66 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 25-28°. The Mn(1)-O(1) bond length is 1.99 Å. The Mn(1)-O(2) bond length is 1.99 Å. The Mn(1)-O(3) bond length is 1.96 Å. The Mn(1)-O(4) bond length is 1.99 Å. The Mn(1)-O(6) bond length is 1.99 Å. The Mn(1)-O(8) bond length is 1.94 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 25-28°. The Mn(2)-O(1) bond length is 2.00 Å. The Mn(2)-O(2) bond length is 1.98 Å. The Mn(2)-O(3) bond length is 1.96 Å. The Mn(2)-O(4) bond length is 1.99 Å. The Mn(2)-O(5) bond length is 1.99 Å. The Mn(2)-O(7) bond length is 1.93 Å. Bi(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. The Bi(1)-O(5) bond length is 2.38 Å. The Bi(1)-O(6) bond length is 2.36 Å. Both Bi(1)-O(1) bond lengths are 2.56 Å. Both Bi(1)-O(2) bond lengths are 2.40 Å. Both Bi(1)-O(4) bond lengths are 2.61 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one Mn(1), one Mn(2), and one Bi(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Mn(1), one Mn(2), and one Bi(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), one Mn(1), one Mn(2), and one Bi(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Mn(2), and one Bi(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Mn(1), and one Bi(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), and two equivalent Mn(2) atoms. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), and two equivalent Mn(1) atoms.