La4Cu3MoO12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. La(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form LaO12 cuboctahedra that share corners with twelve equivalent La(1)O12 cuboctahedra, faces with six equivalent La(1)O12 cuboctahedra, faces with two equivalent Mo(1)O6 octahedra, and faces with six equivalent Cu(1)O6 octahedra. Mo(1) is bonded to six equivalent O(2) atoms to form MoO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra and faces with eight equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CuO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, and faces with eight equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent La(1) and two equivalent Cu(1) atoms to form distorted OLa4Cu2 octahedra that share corners with eight equivalent O(2)La4CuMo octahedra, corners with fourteen equivalent O(1)La4Cu2 octahedra, edges with four equivalent O(2)La4CuMo octahedra, faces with four equivalent O(1)La4Cu2 octahedra, and faces with four equivalent O(2)La4CuMo octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded to four equivalent La(1), one Mo(1), and one Cu(1) atom to form distorted OLa4CuMo octahedra that share corners with eight equivalent O(1)La4Cu2 octahedra, corners with fourteen equivalent O(2)La4CuMo octahedra, edges with four equivalent O(1)La4Cu2 octahedra, faces with four equivalent O(1)La4Cu2 octahedra, and faces with four equivalent O(2)La4CuMo octahedra. The corner-sharing octahedral tilt angles range from 0-61°.
La4Cu3MoO12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. La(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form LaO12 cuboctahedra that share corners with twelve equivalent La(1)O12 cuboctahedra, faces with six equivalent La(1)O12 cuboctahedra, faces with two equivalent Mo(1)O6 octahedra, and faces with six equivalent Cu(1)O6 octahedra. All La(1)-O(1) bond lengths are 2.80 Å. All La(1)-O(2) bond lengths are 2.80 Å. Mo(1) is bonded to six equivalent O(2) atoms to form MoO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra and faces with eight equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Mo(1)-O(2) bond lengths are 1.91 Å. Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CuO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, and faces with eight equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Cu(1)-O(2) bond lengths are 2.05 Å. All Cu(1)-O(1) bond lengths are 1.98 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent La(1) and two equivalent Cu(1) atoms to form distorted OLa4Cu2 octahedra that share corners with eight equivalent O(2)La4CuMo octahedra, corners with fourteen equivalent O(1)La4Cu2 octahedra, edges with four equivalent O(2)La4CuMo octahedra, faces with four equivalent O(1)La4Cu2 octahedra, and faces with four equivalent O(2)La4CuMo octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded to four equivalent La(1), one Mo(1), and one Cu(1) atom to form distorted OLa4CuMo octahedra that share corners with eight equivalent O(1)La4Cu2 octahedra, corners with fourteen equivalent O(2)La4CuMo octahedra, edges with four equivalent O(1)La4Cu2 octahedra, faces with four equivalent O(1)La4Cu2 octahedra, and faces with four equivalent O(2)La4CuMo octahedra. The corner-sharing octahedral tilt angles range from 0-61°.