The structure described by 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. is represented by the Crystallographic Information File (CIF) [CIF]
data_La4Ni3MoO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.556
_cell_length_b   5.556
_cell_length_c   8.058
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   248.763
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  La  La0  1  0.500  0.000  0.720  1.0
  La  La1  1  0.000  0.500  0.280  1.0
  La  La2  1  0.500  0.000  0.280  1.0
  La  La3  1  0.000  0.500  0.720  1.0
  Ni  Ni4  1  0.000  0.000  0.000  1.0
  Ni  Ni5  1  0.500  0.500  0.500  1.0
  Ni  Ni6  1  0.000  0.000  0.500  1.0
  Mo  Mo7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.000  0.000  0.753  1.0
  O  O9  1  0.500  0.500  0.244  1.0
  O  O10  1  0.748  0.748  0.500  1.0
  O  O11  1  0.257  0.257  0.000  1.0
  O  O12  1  0.748  0.252  0.500  1.0
  O  O13  1  0.257  0.743  0.000  1.0
  O  O14  1  0.000  0.000  0.247  1.0
  O  O15  1  0.500  0.500  0.756  1.0
  O  O16  1  0.252  0.252  0.500  1.0
  O  O17  1  0.743  0.743  0.000  1.0
  O  O18  1  0.252  0.748  0.500  1.0
  O  O19  1  0.743  0.257  0.000  1.0
[/CIF]
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The structure described by 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. is represented by the Crystallographic Information File (CIF) [CIF]
data_La4Ni3MoO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.556
_cell_length_b   5.556
_cell_length_c   8.058
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   248.763
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  La  La0  1  0.500  0.000  0.720  1.0
  La  La1  1  0.000  0.500  0.280  1.0
  La  La2  1  0.500  0.000  0.280  1.0
  La  La3  1  0.000  0.500  0.720  1.0
  Ni  Ni4  1  0.000  0.000  0.000  1.0
  Ni  Ni5  1  0.500  0.500  0.500  1.0
  Ni  Ni6  1  0.000  0.000  0.500  1.0
  Mo  Mo7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.000  0.000  0.753  1.0
  O  O9  1  0.500  0.500  0.244  1.0
  O  O10  1  0.748  0.748  0.500  1.0
  O  O11  1  0.257  0.257  0.000  1.0
  O  O12  1  0.748  0.252  0.500  1.0
  O  O13  1  0.257  0.743  0.000  1.0
  O  O14  1  0.000  0.000  0.247  1.0
  O  O15  1  0.500  0.500  0.756  1.0
  O  O16  1  0.252  0.252  0.500  1.0
  O  O17  1  0.743  0.743  0.000  1.0
  O  O18  1  0.252  0.748  0.500  1.0
  O  O19  1  0.743  0.257  0.000  1.0
[/CIF]
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