The compound described by BiCu3Mn4O12 crystallizes in the triclinic P-1 space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, and faces with two equivalent Bi(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 41-45°. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, and faces with two equivalent Bi(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 41-45°. In the third Mn site, Mn(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, and faces with two equivalent Bi(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 41-43°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, and faces with two equivalent Bi(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 41-43°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(4) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(5) and two equivalent O(6) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Bi(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form BiO12 cuboctahedra that share faces with two equivalent Mn(1)O6 octahedra, faces with two equivalent Mn(2)O6 octahedra, faces with two equivalent Mn(3)O6 octahedra, and faces with two equivalent Mn(4)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(4), one Cu(3), and one Bi(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(3), one Cu(3), and one Bi(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(3), one Cu(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(4), one Cu(1), and one Bi(1) atom. In the fifth O site, O(5) is bonded to one Mn(1), one Mn(2), one Cu(2), and one Bi(1) atom to form distorted corner-sharing OMn2CuBi tetrahedra. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(4), one Cu(2), and one Bi(1) atom. is represented by the CIF file [CIF]
data_Mn4Cu3BiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.497
_cell_length_b   6.490
_cell_length_c   6.436
_cell_angle_alpha   73.522
_cell_angle_beta   68.580
_cell_angle_gamma   110.989
_symmetry_Int_Tables_number   1
_cell_volume   207.333
_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  1.000  1.000  0.500  1.0
  Mn  Mn1  1  0.500  0.500  0.500  1.0
  Mn  Mn2  1  0.500  1.000  1.000  1.0
  Mn  Mn3  1  0.000  0.500  1.000  1.0
  Cu  Cu4  1  1.000  0.500  0.500  1.0
  Cu  Cu5  1  0.500  1.000  0.500  1.0
  Cu  Cu6  1  0.500  0.500  1.000  1.0
  Bi  Bi7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.860  0.704  0.809  1.0
  O  O9  1  0.140  0.296  0.191  1.0
  O  O10  1  0.513  0.674  0.187  1.0
  O  O11  1  0.486  0.326  0.813  1.0
  O  O12  1  0.826  0.128  0.696  1.0
  O  O13  1  0.174  0.872  0.304  1.0
  O  O14  1  0.180  0.482  0.692  1.0
  O  O15  1  0.820  0.518  0.308  1.0
  O  O16  1  0.303  0.165  0.530  1.0
  O  O17  1  0.697  0.835  0.470  1.0
  O  O18  1  0.696  0.171  0.133  1.0
  O  O19  1  0.304  0.829  0.867  1.0
[/CIF]
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The compound described by BiCu3Mn4O12 crystallizes in the triclinic P-1 space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, and faces with two equivalent Bi(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 41-45°. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, and faces with two equivalent Bi(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 41-45°. In the third Mn site, Mn(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, and faces with two equivalent Bi(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 41-43°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, and faces with two equivalent Bi(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 41-43°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(4) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(5) and two equivalent O(6) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Bi(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form BiO12 cuboctahedra that share faces with two equivalent Mn(1)O6 octahedra, faces with two equivalent Mn(2)O6 octahedra, faces with two equivalent Mn(3)O6 octahedra, and faces with two equivalent Mn(4)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(4), one Cu(3), and one Bi(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(3), one Cu(3), and one Bi(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(3), one Cu(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(4), one Cu(1), and one Bi(1) atom. In the fifth O site, O(5) is bonded to one Mn(1), one Mn(2), one Cu(2), and one Bi(1) atom to form distorted corner-sharing OMn2CuBi tetrahedra. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(4), one Cu(2), and one Bi(1) atom. is represented by the CIF file [CIF]
data_Mn4Cu3BiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.497
_cell_length_b   6.490
_cell_length_c   6.436
_cell_angle_alpha   73.522
_cell_angle_beta   68.580
_cell_angle_gamma   110.989
_symmetry_Int_Tables_number   1
_cell_volume   207.333
_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  1.000  1.000  0.500  1.0
  Mn  Mn1  1  0.500  0.500  0.500  1.0
  Mn  Mn2  1  0.500  1.000  1.000  1.0
  Mn  Mn3  1  0.000  0.500  1.000  1.0
  Cu  Cu4  1  1.000  0.500  0.500  1.0
  Cu  Cu5  1  0.500  1.000  0.500  1.0
  Cu  Cu6  1  0.500  0.500  1.000  1.0
  Bi  Bi7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.860  0.704  0.809  1.0
  O  O9  1  0.140  0.296  0.191  1.0
  O  O10  1  0.513  0.674  0.187  1.0
  O  O11  1  0.486  0.326  0.813  1.0
  O  O12  1  0.826  0.128  0.696  1.0
  O  O13  1  0.174  0.872  0.304  1.0
  O  O14  1  0.180  0.482  0.692  1.0
  O  O15  1  0.820  0.518  0.308  1.0
  O  O16  1  0.303  0.165  0.530  1.0
  O  O17  1  0.697  0.835  0.470  1.0
  O  O18  1  0.696  0.171  0.133  1.0
  O  O19  1  0.304  0.829  0.867  1.0
[/CIF]
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