The structure described by Ba4CaMoMn2O12 crystallizes in the trigonal R3m space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(2), three equivalent O(4), and six equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Mo(1)O6 octahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one Ca(1)O6 octahedra, faces with three equivalent Mn(1)O6 octahedra, and faces with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second Ba site, Ba(2) is bonded to three equivalent O(1), three equivalent O(3), and six equivalent O(2) atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Mn(2)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra,  a faceface with one Ca(1)O6 octahedra, faces with three equivalent Mo(1)O6 octahedra, and faces with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the third Ba site, Ba(3) is bonded to three equivalent O(2), three equivalent O(4), and six equivalent O(3) atoms to form distorted BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Mn(1)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one Mn(2)O6 octahedra, faces with three equivalent Ca(1)O6 octahedra, and faces with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. In the fourth Ba site, Ba(4) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(4) atoms. Ca(1) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form CaO6 octahedra that share corners with three equivalent Mo(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra,  a faceface with one Ba(2)O12 cuboctahedra, and faces with three equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-12°. Mo(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form distorted MoO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ca(1)O6 octahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, and  a faceface with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MnO6 octahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one Mo(1)O6 octahedra, and  a faceface with one Mn(2)O6 octahedra. In the second Mn site, Mn(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ca(1)O6 octahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and  a faceface with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four inequivalent O sites. In the first O site, O(4) is bonded in a distorted linear geometry to one Ba(1), one Ba(3), two equivalent Ba(4), one Ca(1), and one Mn(2) atom. In the second O site, O(1) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(4), two equivalent Ba(1), one Mn(1), and one Mn(2) atom. In the third O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Mo(1), and one Mn(1) atom. In the fourth O site, O(3) is bonded in a 2-coordinate geometry to one Ba(2), two equivalent Ba(3), one Ca(1), and one Mo(1) atom. is represented by the CIF card [CIF]
data_Ba4CaMn2MoO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.930
_cell_length_b   5.930
_cell_length_c   10.454
_cell_angle_alpha   73.523
_cell_angle_beta   73.522
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   300.769
_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  0.372  0.372  0.884  1.0
  Ba  Ba1  1  0.633  0.633  0.101  1.0
  Ba  Ba2  1  0.202  0.202  0.394  1.0
  Ba  Ba3  1  0.776  0.776  0.671  1.0
  Ca  Ca4  1  0.496  0.496  0.512  1.0
  Mn  Mn5  1  0.003  0.003  0.992  1.0
  Mn  Mn6  1  0.089  0.089  0.734  1.0
  Mo  Mo7  1  0.911  0.911  0.266  1.0
  O  O8  1  0.895  0.336  0.874  1.0
  O  O9  1  0.336  0.895  0.874  1.0
  O  O10  1  0.895  0.895  0.874  1.0
  O  O11  1  0.105  0.669  0.121  1.0
  O  O12  1  0.669  0.105  0.121  1.0
  O  O13  1  0.105  0.105  0.121  1.0
  O  O14  1  0.723  0.198  0.356  1.0
  O  O15  1  0.197  0.723  0.356  1.0
  O  O16  1  0.723  0.723  0.356  1.0
  O  O17  1  0.275  0.819  0.631  1.0
  O  O18  1  0.819  0.275  0.631  1.0
  O  O19  1  0.275  0.275  0.631  1.0
[/CIF]
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The structure described by Ba4CaMoMn2O12 crystallizes in the trigonal R3m space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(2), three equivalent O(4), and six equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Mo(1)O6 octahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one Ca(1)O6 octahedra, faces with three equivalent Mn(1)O6 octahedra, and faces with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second Ba site, Ba(2) is bonded to three equivalent O(1), three equivalent O(3), and six equivalent O(2) atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Mn(2)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra,  a faceface with one Ca(1)O6 octahedra, faces with three equivalent Mo(1)O6 octahedra, and faces with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the third Ba site, Ba(3) is bonded to three equivalent O(2), three equivalent O(4), and six equivalent O(3) atoms to form distorted BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Mn(1)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one Mn(2)O6 octahedra, faces with three equivalent Ca(1)O6 octahedra, and faces with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. In the fourth Ba site, Ba(4) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(4) atoms. Ca(1) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form CaO6 octahedra that share corners with three equivalent Mo(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra,  a faceface with one Ba(2)O12 cuboctahedra, and faces with three equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-12°. Mo(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form distorted MoO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ca(1)O6 octahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, and  a faceface with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MnO6 octahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one Mo(1)O6 octahedra, and  a faceface with one Mn(2)O6 octahedra. In the second Mn site, Mn(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ca(1)O6 octahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and  a faceface with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four inequivalent O sites. In the first O site, O(4) is bonded in a distorted linear geometry to one Ba(1), one Ba(3), two equivalent Ba(4), one Ca(1), and one Mn(2) atom. In the second O site, O(1) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(4), two equivalent Ba(1), one Mn(1), and one Mn(2) atom. In the third O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Mo(1), and one Mn(1) atom. In the fourth O site, O(3) is bonded in a 2-coordinate geometry to one Ba(2), two equivalent Ba(3), one Ca(1), and one Mo(1) atom. is represented by the CIF card [CIF]
data_Ba4CaMn2MoO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.930
_cell_length_b   5.930
_cell_length_c   10.454
_cell_angle_alpha   73.523
_cell_angle_beta   73.522
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   300.769
_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  0.372  0.372  0.884  1.0
  Ba  Ba1  1  0.633  0.633  0.101  1.0
  Ba  Ba2  1  0.202  0.202  0.394  1.0
  Ba  Ba3  1  0.776  0.776  0.671  1.0
  Ca  Ca4  1  0.496  0.496  0.512  1.0
  Mn  Mn5  1  0.003  0.003  0.992  1.0
  Mn  Mn6  1  0.089  0.089  0.734  1.0
  Mo  Mo7  1  0.911  0.911  0.266  1.0
  O  O8  1  0.895  0.336  0.874  1.0
  O  O9  1  0.336  0.895  0.874  1.0
  O  O10  1  0.895  0.895  0.874  1.0
  O  O11  1  0.105  0.669  0.121  1.0
  O  O12  1  0.669  0.105  0.121  1.0
  O  O13  1  0.105  0.105  0.121  1.0
  O  O14  1  0.723  0.198  0.356  1.0
  O  O15  1  0.197  0.723  0.356  1.0
  O  O16  1  0.723  0.723  0.356  1.0
  O  O17  1  0.275  0.819  0.631  1.0
  O  O18  1  0.819  0.275  0.631  1.0
  O  O19  1  0.275  0.275  0.631  1.0
[/CIF]
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