The compound described by BiMn6PO12 crystallizes in the cubic F-43m space group. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted MnO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 63°. Bi(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. P(1) is bonded to four equivalent O(3) atoms to form PO4 tetrahedra that share corners with twelve equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Mn(1) and one Bi(1) atom to form a mixture of distorted corner and edge-sharing OMn3Bi tetrahedra. In the second O site, O(2) is bonded to three equivalent Mn(1) and one Bi(1) atom to form a mixture of distorted corner and edge-sharing OMn3Bi trigonal pyramids. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Mn(1) and one P(1) atom. is represented by the CIF file [CIF]
data_Mn6BiPO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.959
_cell_length_b   6.959
_cell_length_c   6.959
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   238.260
_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
  Mn  Mn0  1  0.996  0.996  0.504  1.0
  Mn  Mn1  1  0.504  0.996  0.504  1.0
  Mn  Mn2  1  0.996  0.504  0.504  1.0
  Mn  Mn3  1  0.504  0.504  0.996  1.0
  Mn  Mn4  1  0.996  0.504  0.996  1.0
  Mn  Mn5  1  0.504  0.996  0.996  1.0
  Bi  Bi6  1  0.000  0.000  0.000  1.0
  P  P7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.858  0.858  0.427  1.0
  O  O9  1  0.858  0.427  0.858  1.0
  O  O10  1  0.427  0.858  0.858  1.0
  O  O11  1  0.858  0.858  0.858  1.0
  O  O12  1  0.146  0.146  0.563  1.0
  O  O13  1  0.146  0.563  0.146  1.0
  O  O14  1  0.563  0.146  0.146  1.0
  O  O15  1  0.146  0.146  0.146  1.0
  O  O16  1  0.591  0.591  0.228  1.0
  O  O17  1  0.591  0.228  0.591  1.0
  O  O18  1  0.228  0.591  0.591  1.0
  O  O19  1  0.591  0.591  0.591  1.0
[/CIF]
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The compound described by BiMn6PO12 crystallizes in the cubic F-43m space group. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted MnO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 63°. Bi(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. P(1) is bonded to four equivalent O(3) atoms to form PO4 tetrahedra that share corners with twelve equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Mn(1) and one Bi(1) atom to form a mixture of distorted corner and edge-sharing OMn3Bi tetrahedra. In the second O site, O(2) is bonded to three equivalent Mn(1) and one Bi(1) atom to form a mixture of distorted corner and edge-sharing OMn3Bi trigonal pyramids. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Mn(1) and one P(1) atom. is represented by the CIF file [CIF]
data_Mn6BiPO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.959
_cell_length_b   6.959
_cell_length_c   6.959
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   238.260
_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
  Mn  Mn0  1  0.996  0.996  0.504  1.0
  Mn  Mn1  1  0.504  0.996  0.504  1.0
  Mn  Mn2  1  0.996  0.504  0.504  1.0
  Mn  Mn3  1  0.504  0.504  0.996  1.0
  Mn  Mn4  1  0.996  0.504  0.996  1.0
  Mn  Mn5  1  0.504  0.996  0.996  1.0
  Bi  Bi6  1  0.000  0.000  0.000  1.0
  P  P7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.858  0.858  0.427  1.0
  O  O9  1  0.858  0.427  0.858  1.0
  O  O10  1  0.427  0.858  0.858  1.0
  O  O11  1  0.858  0.858  0.858  1.0
  O  O12  1  0.146  0.146  0.563  1.0
  O  O13  1  0.146  0.563  0.146  1.0
  O  O14  1  0.563  0.146  0.146  1.0
  O  O15  1  0.146  0.146  0.146  1.0
  O  O16  1  0.591  0.591  0.228  1.0
  O  O17  1  0.591  0.228  0.591  1.0
  O  O18  1  0.228  0.591  0.591  1.0
  O  O19  1  0.591  0.591  0.591  1.0
[/CIF]
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