The material structure described by Ba4NbMoCo2O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to two equivalent O(1), two equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Nb(1)O6 octahedra, faces with two equivalent Mo(1)O6 octahedra, faces with two equivalent Co(1)O6 octahedra, and faces with two equivalent Co(2)O6 octahedra. Nb(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form NbO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. 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 Co(2)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form CoO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Mo(1)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Co site, Co(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, and faces with eight equivalent Ba(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 in a distorted linear geometry to four equivalent Ba(1), one Nb(1), and one Co(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1), one Mo(1), and one Co(2) atom. In the third O site, O(3) is bonded to four equivalent Ba(1), one Nb(1), and one Co(2) atom to form distorted OBa4NbCo octahedra that share corners with two equivalent O(3)Ba4NbCo octahedra, corners with twelve equivalent O(4)Ba4CoMo octahedra, edges with two equivalent O(4)Ba4CoMo octahedra, edges with two equivalent O(3)Ba4NbCo octahedra, and faces with four equivalent O(3)Ba4NbCo octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the fourth O site, O(4) is bonded to four equivalent Ba(1), one Mo(1), and one Co(1) atom to form distorted OBa4CoMo octahedra that share corners with two equivalent O(4)Ba4CoMo octahedra, corners with twelve equivalent O(3)Ba4NbCo octahedra, edges with two equivalent O(4)Ba4CoMo octahedra, edges with two equivalent O(3)Ba4NbCo octahedra, and faces with four equivalent O(4)Ba4CoMo octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the CIF card [CIF]
data_Ba4NbCo2MoO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.822
_cell_length_b   5.822
_cell_length_c   8.118
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   275.158
_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
  Ba  Ba0  1  0.500  0.000  0.749  1.0
  Ba  Ba1  1  0.000  0.500  0.251  1.0
  Ba  Ba2  1  0.500  0.000  0.251  1.0
  Ba  Ba3  1  0.000  0.500  0.749  1.0
  Nb  Nb4  1  0.000  0.000  0.500  1.0
  Co  Co5  1  0.000  0.000  0.000  1.0
  Co  Co6  1  0.500  0.500  0.500  1.0
  Mo  Mo7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.000  0.000  0.759  1.0
  O  O9  1  0.500  0.500  0.236  1.0
  O  O10  1  0.757  0.757  0.500  1.0
  O  O11  1  0.260  0.260  0.000  1.0
  O  O12  1  0.757  0.243  0.500  1.0
  O  O13  1  0.260  0.740  0.000  1.0
  O  O14  1  0.000  0.000  0.241  1.0
  O  O15  1  0.500  0.500  0.764  1.0
  O  O16  1  0.243  0.243  0.500  1.0
  O  O17  1  0.740  0.740  0.000  1.0
  O  O18  1  0.243  0.757  0.500  1.0
  O  O19  1  0.740  0.260  0.000  1.0
[/CIF]
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The material structure described by Ba4NbMoCo2O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to two equivalent O(1), two equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Nb(1)O6 octahedra, faces with two equivalent Mo(1)O6 octahedra, faces with two equivalent Co(1)O6 octahedra, and faces with two equivalent Co(2)O6 octahedra. Nb(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form NbO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. 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 Co(2)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form CoO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Mo(1)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Co site, Co(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, and faces with eight equivalent Ba(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 in a distorted linear geometry to four equivalent Ba(1), one Nb(1), and one Co(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1), one Mo(1), and one Co(2) atom. In the third O site, O(3) is bonded to four equivalent Ba(1), one Nb(1), and one Co(2) atom to form distorted OBa4NbCo octahedra that share corners with two equivalent O(3)Ba4NbCo octahedra, corners with twelve equivalent O(4)Ba4CoMo octahedra, edges with two equivalent O(4)Ba4CoMo octahedra, edges with two equivalent O(3)Ba4NbCo octahedra, and faces with four equivalent O(3)Ba4NbCo octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the fourth O site, O(4) is bonded to four equivalent Ba(1), one Mo(1), and one Co(1) atom to form distorted OBa4CoMo octahedra that share corners with two equivalent O(4)Ba4CoMo octahedra, corners with twelve equivalent O(3)Ba4NbCo octahedra, edges with two equivalent O(4)Ba4CoMo octahedra, edges with two equivalent O(3)Ba4NbCo octahedra, and faces with four equivalent O(4)Ba4CoMo octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the CIF card [CIF]
data_Ba4NbCo2MoO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.822
_cell_length_b   5.822
_cell_length_c   8.118
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   275.158
_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
  Ba  Ba0  1  0.500  0.000  0.749  1.0
  Ba  Ba1  1  0.000  0.500  0.251  1.0
  Ba  Ba2  1  0.500  0.000  0.251  1.0
  Ba  Ba3  1  0.000  0.500  0.749  1.0
  Nb  Nb4  1  0.000  0.000  0.500  1.0
  Co  Co5  1  0.000  0.000  0.000  1.0
  Co  Co6  1  0.500  0.500  0.500  1.0
  Mo  Mo7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.000  0.000  0.759  1.0
  O  O9  1  0.500  0.500  0.236  1.0
  O  O10  1  0.757  0.757  0.500  1.0
  O  O11  1  0.260  0.260  0.000  1.0
  O  O12  1  0.757  0.243  0.500  1.0
  O  O13  1  0.260  0.740  0.000  1.0
  O  O14  1  0.000  0.000  0.241  1.0
  O  O15  1  0.500  0.500  0.764  1.0
  O  O16  1  0.243  0.243  0.500  1.0
  O  O17  1  0.740  0.740  0.000  1.0
  O  O18  1  0.243  0.757  0.500  1.0
  O  O19  1  0.740  0.260  0.000  1.0
[/CIF]
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