Materials Data on La4Ni3MoO12 by Materials Project
La4MoNi3O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.65–2.99 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six NiO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.91 Å) and two longer (1.97 Å) Mo–O bond length. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent MoO6 octahedra, and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.99 Å) and four longer (2.02 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent NiO6 octahedra, and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.95 Å) and two longer (2.06 Å) Ni–O bond lengths. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and two longer (2.04 Å) Ni–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two Ni2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Mo6+, and one Ni2+ atom. In the third O2- site, O2- is bonded to four equivalent La3+ and two Ni2+ atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a linear geometry to four equivalent La3+, one Mo6+, and one Ni2+ atom.