BiCu3Mn4O12 crystallizes in the triclinic P-1 space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, and faces with two equivalent Bi(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 41-45°. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, and faces with two equivalent Bi(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 41-45°. In the third Mn site, Mn(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, and faces with two equivalent Bi(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 41-43°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, and faces with two equivalent Bi(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 41-43°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(4) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(5) and two equivalent O(6) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Bi(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form BiO12 cuboctahedra that share faces with two equivalent Mn(1)O6 octahedra, faces with two equivalent Mn(2)O6 octahedra, faces with two equivalent Mn(3)O6 octahedra, and faces with two equivalent Mn(4)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(4), one Cu(3), and one Bi(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(3), one Cu(3), and one Bi(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(3), one Cu(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(4), one Cu(1), and one Bi(1) atom. In the fifth O site, O(5) is bonded to one Mn(1), one Mn(2), one Cu(2), and one Bi(1) atom to form distorted corner-sharing OMn2CuBi tetrahedra. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(4), one Cu(2), and one Bi(1) atom.
BiCu3Mn4O12 crystallizes in the triclinic P-1 space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, and faces with two equivalent Bi(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 41-45°. Both Mn(1)-O(1) bond lengths are 1.93 Å. Both Mn(1)-O(3) bond lengths are 1.94 Å. Both Mn(1)-O(5) bond lengths are 1.99 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, and faces with two equivalent Bi(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 41-45°. Both Mn(2)-O(2) bond lengths are 1.96 Å. Both Mn(2)-O(4) bond lengths are 1.93 Å. Both Mn(2)-O(5) bond lengths are 2.00 Å. In the third Mn site, Mn(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, and faces with two equivalent Bi(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 41-43°. Both Mn(3)-O(2) bond lengths are 2.17 Å. Both Mn(3)-O(3) bond lengths are 1.95 Å. Both Mn(3)-O(6) bond lengths are 1.98 Å. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, and faces with two equivalent Bi(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 41-43°. Both Mn(4)-O(1) bond lengths are 2.20 Å. Both Mn(4)-O(4) bond lengths are 1.96 Å. Both Mn(4)-O(6) bond lengths are 1.97 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(4) atoms. Both Cu(1)-O(3) bond lengths are 1.99 Å. Both Cu(1)-O(4) bond lengths are 2.00 Å. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(5) and two equivalent O(6) atoms. Both Cu(2)-O(5) bond lengths are 1.93 Å. Both Cu(2)-O(6) bond lengths are 1.93 Å. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(3)-O(1) bond lengths are 1.87 Å. Both Cu(3)-O(2) bond lengths are 1.87 Å. Bi(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form BiO12 cuboctahedra that share faces with two equivalent Mn(1)O6 octahedra, faces with two equivalent Mn(2)O6 octahedra, faces with two equivalent Mn(3)O6 octahedra, and faces with two equivalent Mn(4)O6 octahedra. Both Bi(1)-O(1) bond lengths are 2.63 Å. Both Bi(1)-O(2) bond lengths are 2.63 Å. Both Bi(1)-O(3) bond lengths are 2.68 Å. Both Bi(1)-O(4) bond lengths are 2.69 Å. Both Bi(1)-O(5) bond lengths are 2.55 Å. Both Bi(1)-O(6) bond lengths are 2.60 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(4), one Cu(3), and one Bi(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(3), one Cu(3), and one Bi(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(3), one Cu(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(4), one Cu(1), and one Bi(1) atom. In the fifth O site, O(5) is bonded to one Mn(1), one Mn(2), one Cu(2), and one Bi(1) atom to form distorted corner-sharing OMn2CuBi tetrahedra. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(4), one Cu(2), and one Bi(1) atom.