PbMn3Mn4O12 crystallizes in the trigonal R-3 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Mn site, Mn(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, and faces with two equivalent Pb(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 41-42°. In the third Mn site, Mn(3) is bonded to six equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra and faces with two equivalent Pb(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. Pb(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form PbO12 cuboctahedra that share faces with two equivalent Mn(3)O6 octahedra and faces with six equivalent Mn(2)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mn(1), two equivalent Mn(2), and one Pb(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), one Mn(3), and one Pb(1) atom.
PbMn3Mn4O12 crystallizes in the trigonal R-3 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Mn(1)-O(1) bond lengths are 1.97 Å. Both Mn(1)-O(2) bond lengths are 1.95 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, and faces with two equivalent Pb(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 41-42°. Both Mn(2)-O(2) bond lengths are 2.06 Å. There are two shorter (1.97 Å) and two longer (2.07 Å) Mn(2)-O(1) bond lengths. In the third Mn site, Mn(3) is bonded to six equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra and faces with two equivalent Pb(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. All Mn(3)-O(2) bond lengths are 1.99 Å. Pb(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form PbO12 cuboctahedra that share faces with two equivalent Mn(3)O6 octahedra and faces with six equivalent Mn(2)O6 octahedra. All Pb(1)-O(1) bond lengths are 2.78 Å. All Pb(1)-O(2) bond lengths are 2.71 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mn(1), two equivalent Mn(2), and one Pb(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), one Mn(3), and one Pb(1) atom.