La4MoNi3O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. La(1) is bonded to two equivalent O(1), two equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms to form distorted 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, faces with two equivalent Ni(1)O6 octahedra, faces with two equivalent Ni(2)O6 octahedra, and faces with two equivalent Ni(3)O6 octahedra. Mo(1) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form MoO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, and faces with eight equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Ni(3)O6 octahedra, corners with four equivalent Mo(1)O6 octahedra, and faces with eight equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Ni site, Ni(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with four equivalent Ni(3)O6 octahedra, and faces with eight equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the third Ni site, Ni(3) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, and faces with eight equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent La(1), one Ni(1), and one Ni(3) atom to form distorted OLa4Ni2 octahedra that share corners with six equivalent O(1)La4Ni2 octahedra, corners with eight equivalent O(3)La4Ni2 octahedra, edges with four equivalent O(2)La4NiMo octahedra, and faces with four equivalent O(3)La4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. In the second O site, O(2) is bonded to four equivalent La(1), one Mo(1), and one Ni(2) atom to form distorted OLa4NiMo octahedra that share corners with six equivalent O(2)La4NiMo octahedra, corners with eight equivalent O(3)La4Ni2 octahedra, edges with four equivalent O(1)La4Ni2 octahedra, and faces with four equivalent O(3)La4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. In the third O site, O(3) is bonded to four equivalent La(1), one Ni(2), and one Ni(3) atom to form distorted OLa4Ni2 octahedra that share corners with two equivalent O(3)La4Ni2 octahedra, corners with four equivalent O(1)La4Ni2 octahedra, corners with four equivalent O(2)La4NiMo octahedra, edges with two equivalent O(3)La4Ni2 octahedra, faces with two equivalent O(1)La4Ni2 octahedra, faces with two equivalent O(2)La4NiMo octahedra, and faces with four equivalent O(3)La4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. In the fourth O site, O(4) is bonded in a linear geometry to four equivalent La(1), one Mo(1), and one Ni(1) atom.
La4MoNi3O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. La(1) is bonded to two equivalent O(1), two equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms to form distorted 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, faces with two equivalent Ni(1)O6 octahedra, faces with two equivalent Ni(2)O6 octahedra, and faces with two equivalent Ni(3)O6 octahedra. Both La(1)-O(1) bond lengths are 2.79 Å. Both La(1)-O(2) bond lengths are 2.79 Å. All La(1)-O(3) bond lengths are 2.65 Å. All La(1)-O(4) bond lengths are 2.99 Å. Mo(1) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form MoO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, and faces with eight equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Mo(1)-O(2) bond lengths are 1.97 Å. All Mo(1)-O(4) bond lengths are 1.91 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Ni(3)O6 octahedra, corners with four equivalent Mo(1)O6 octahedra, and faces with eight equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Ni(1)-O(1) bond lengths are 1.99 Å. All Ni(1)-O(4) bond lengths are 2.02 Å. In the second Ni site, Ni(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with four equivalent Ni(3)O6 octahedra, and faces with eight equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Ni(2)-O(2) bond lengths are 2.06 Å. All Ni(2)-O(3) bond lengths are 1.95 Å. In the third Ni site, Ni(3) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, and faces with eight equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Ni(3)-O(1) bond lengths are 2.04 Å. All Ni(3)-O(3) bond lengths are 1.98 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent La(1), one Ni(1), and one Ni(3) atom to form distorted OLa4Ni2 octahedra that share corners with six equivalent O(1)La4Ni2 octahedra, corners with eight equivalent O(3)La4Ni2 octahedra, edges with four equivalent O(2)La4NiMo octahedra, and faces with four equivalent O(3)La4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. In the second O site, O(2) is bonded to four equivalent La(1), one Mo(1), and one Ni(2) atom to form distorted OLa4NiMo octahedra that share corners with six equivalent O(2)La4NiMo octahedra, corners with eight equivalent O(3)La4Ni2 octahedra, edges with four equivalent O(1)La4Ni2 octahedra, and faces with four equivalent O(3)La4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. In the third O site, O(3) is bonded to four equivalent La(1), one Ni(2), and one Ni(3) atom to form distorted OLa4Ni2 octahedra that share corners with two equivalent O(3)La4Ni2 octahedra, corners with four equivalent O(1)La4Ni2 octahedra, corners with four equivalent O(2)La4NiMo octahedra, edges with two equivalent O(3)La4Ni2 octahedra, faces with two equivalent O(1)La4Ni2 octahedra, faces with two equivalent O(2)La4NiMo octahedra, and faces with four equivalent O(3)La4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. In the fourth O site, O(4) is bonded in a linear geometry to four equivalent La(1), one Mo(1), and one Ni(1) atom.