Ba4CaMoMn2O12 crystallizes in the trigonal R3m space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(2), three equivalent O(4), and six equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Mo(1)O6 octahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one Ca(1)O6 octahedra, faces with three equivalent Mn(1)O6 octahedra, and faces with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second Ba site, Ba(2) is bonded to three equivalent O(1), three equivalent O(3), and six equivalent O(2) atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Mn(2)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra,  a faceface with one Ca(1)O6 octahedra, faces with three equivalent Mo(1)O6 octahedra, and faces with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the third Ba site, Ba(3) is bonded to three equivalent O(2), three equivalent O(4), and six equivalent O(3) atoms to form distorted BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Mn(1)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one Mn(2)O6 octahedra, faces with three equivalent Ca(1)O6 octahedra, and faces with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. In the fourth Ba site, Ba(4) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(4) atoms. Ca(1) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form CaO6 octahedra that share corners with three equivalent Mo(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra,  a faceface with one Ba(2)O12 cuboctahedra, and faces with three equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-12°. Mo(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form distorted MoO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ca(1)O6 octahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, and  a faceface with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MnO6 octahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one Mo(1)O6 octahedra, and  a faceface with one Mn(2)O6 octahedra. In the second Mn site, Mn(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ca(1)O6 octahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and  a faceface with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four inequivalent O sites. In the first O site, O(4) is bonded in a distorted linear geometry to one Ba(1), one Ba(3), two equivalent Ba(4), one Ca(1), and one Mn(2) atom. In the second O site, O(1) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(4), two equivalent Ba(1), one Mn(1), and one Mn(2) atom. In the third O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Mo(1), and one Mn(1) atom. In the fourth O site, O(3) is bonded in a 2-coordinate geometry to one Ba(2), two equivalent Ba(3), one Ca(1), and one Mo(1) atom.
Ba4CaMoMn2O12 crystallizes in the trigonal R3m space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(2), three equivalent O(4), and six equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Mo(1)O6 octahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one Ca(1)O6 octahedra, faces with three equivalent Mn(1)O6 octahedra, and faces with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Ba(1)-O(2) bond lengths are 3.03 Å. All Ba(1)-O(4) bond lengths are 3.12 Å. All Ba(1)-O(1) bond lengths are 2.97 Å. In the second Ba site, Ba(2) is bonded to three equivalent O(1), three equivalent O(3), and six equivalent O(2) atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Mn(2)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra,  a faceface with one Ca(1)O6 octahedra, faces with three equivalent Mo(1)O6 octahedra, and faces with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Ba(2)-O(1) bond lengths are 2.95 Å. All Ba(2)-O(3) bond lengths are 3.10 Å. All Ba(2)-O(2) bond lengths are 2.98 Å. In the third Ba site, Ba(3) is bonded to three equivalent O(2), three equivalent O(4), and six equivalent O(3) atoms to form distorted BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Mn(1)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one Mn(2)O6 octahedra, faces with three equivalent Ca(1)O6 octahedra, and faces with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Ba(3)-O(2) bond lengths are 3.32 Å. All Ba(3)-O(4) bond lengths are 2.82 Å. All Ba(3)-O(3) bond lengths are 2.99 Å. In the fourth Ba site, Ba(4) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(4) atoms. All Ba(4)-O(1) bond lengths are 2.77 Å. All Ba(4)-O(4) bond lengths are 2.99 Å. Ca(1) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form CaO6 octahedra that share corners with three equivalent Mo(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra,  a faceface with one Ba(2)O12 cuboctahedra, and faces with three equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-12°. All Ca(1)-O(3) bond lengths are 2.36 Å. All Ca(1)-O(4) bond lengths are 2.20 Å. Mo(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form distorted MoO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ca(1)O6 octahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, and  a faceface with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Mo(1)-O(2) bond lengths are 2.07 Å. All Mo(1)-O(3) bond lengths are 1.86 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MnO6 octahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one Mo(1)O6 octahedra, and  a faceface with one Mn(2)O6 octahedra. All Mn(1)-O(1) bond lengths are 1.91 Å. All Mn(1)-O(2) bond lengths are 1.96 Å. In the second Mn site, Mn(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ca(1)O6 octahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and  a faceface with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Mn(2)-O(1) bond lengths are 2.05 Å. All Mn(2)-O(4) bond lengths are 1.86 Å. There are four inequivalent O sites. In the first O site, O(4) is bonded in a distorted linear geometry to one Ba(1), one Ba(3), two equivalent Ba(4), one Ca(1), and one Mn(2) atom. In the second O site, O(1) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(4), two equivalent Ba(1), one Mn(1), and one Mn(2) atom. In the third O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Mo(1), and one Mn(1) atom. In the fourth O site, O(3) is bonded in a 2-coordinate geometry to one Ba(2), two equivalent Ba(3), one Ca(1), and one Mo(1) atom.