The crystal structure described by Mn2Cu(PO4)3 crystallizes in the trigonal R-3c space group. Mn(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Cu(1) is bonded in a 6-coordinate geometry to six equivalent O(2) atoms. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-46°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mn(1), one Cu(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Mn2Cu(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.557
_cell_length_b   8.557
_cell_length_c   8.557
_cell_angle_alpha   59.817
_cell_angle_beta   59.817
_cell_angle_gamma   59.817
_symmetry_Int_Tables_number   1
_cell_volume   441.225
_cell_formula_units_Z   2
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  0.142  0.142  0.142  1.0
  Mn  Mn1  1  0.358  0.358  0.358  1.0
  Mn  Mn2  1  0.642  0.642  0.642  1.0
  Mn  Mn3  1  0.858  0.858  0.858  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  P  P6  1  0.039  0.461  0.750  1.0
  P  P7  1  0.461  0.750  0.039  1.0
  P  P8  1  0.750  0.039  0.461  1.0
  P  P9  1  0.250  0.961  0.539  1.0
  P  P10  1  0.539  0.250  0.961  1.0
  P  P11  1  0.961  0.539  0.250  1.0
  O  O12  1  0.121  0.510  0.302  1.0
  O  O13  1  0.302  0.121  0.510  1.0
  O  O14  1  0.055  0.263  0.918  1.0
  O  O15  1  0.510  0.302  0.121  1.0
  O  O16  1  0.010  0.621  0.802  1.0
  O  O17  1  0.237  0.445  0.582  1.0
  O  O18  1  0.263  0.918  0.055  1.0
  O  O19  1  0.445  0.582  0.237  1.0
  O  O20  1  0.198  0.990  0.379  1.0
  O  O21  1  0.582  0.237  0.445  1.0
  O  O22  1  0.082  0.945  0.737  1.0
  O  O23  1  0.379  0.198  0.990  1.0
  O  O24  1  0.621  0.802  0.010  1.0
  O  O25  1  0.918  0.055  0.263  1.0
  O  O26  1  0.418  0.763  0.555  1.0
  O  O27  1  0.802  0.010  0.621  1.0
  O  O28  1  0.555  0.418  0.763  1.0
  O  O29  1  0.737  0.082  0.945  1.0
  O  O30  1  0.763  0.555  0.418  1.0
  O  O31  1  0.990  0.379  0.198  1.0
  O  O32  1  0.490  0.698  0.879  1.0
  O  O33  1  0.945  0.737  0.082  1.0
  O  O34  1  0.698  0.879  0.490  1.0
  O  O35  1  0.879  0.490  0.698  1.0
[/CIF]
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The crystal structure described by Mn2Cu(PO4)3 crystallizes in the trigonal R-3c space group. Mn(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Cu(1) is bonded in a 6-coordinate geometry to six equivalent O(2) atoms. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-46°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mn(1), one Cu(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Mn2Cu(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.557
_cell_length_b   8.557
_cell_length_c   8.557
_cell_angle_alpha   59.817
_cell_angle_beta   59.817
_cell_angle_gamma   59.817
_symmetry_Int_Tables_number   1
_cell_volume   441.225
_cell_formula_units_Z   2
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  0.142  0.142  0.142  1.0
  Mn  Mn1  1  0.358  0.358  0.358  1.0
  Mn  Mn2  1  0.642  0.642  0.642  1.0
  Mn  Mn3  1  0.858  0.858  0.858  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  P  P6  1  0.039  0.461  0.750  1.0
  P  P7  1  0.461  0.750  0.039  1.0
  P  P8  1  0.750  0.039  0.461  1.0
  P  P9  1  0.250  0.961  0.539  1.0
  P  P10  1  0.539  0.250  0.961  1.0
  P  P11  1  0.961  0.539  0.250  1.0
  O  O12  1  0.121  0.510  0.302  1.0
  O  O13  1  0.302  0.121  0.510  1.0
  O  O14  1  0.055  0.263  0.918  1.0
  O  O15  1  0.510  0.302  0.121  1.0
  O  O16  1  0.010  0.621  0.802  1.0
  O  O17  1  0.237  0.445  0.582  1.0
  O  O18  1  0.263  0.918  0.055  1.0
  O  O19  1  0.445  0.582  0.237  1.0
  O  O20  1  0.198  0.990  0.379  1.0
  O  O21  1  0.582  0.237  0.445  1.0
  O  O22  1  0.082  0.945  0.737  1.0
  O  O23  1  0.379  0.198  0.990  1.0
  O  O24  1  0.621  0.802  0.010  1.0
  O  O25  1  0.918  0.055  0.263  1.0
  O  O26  1  0.418  0.763  0.555  1.0
  O  O27  1  0.802  0.010  0.621  1.0
  O  O28  1  0.555  0.418  0.763  1.0
  O  O29  1  0.737  0.082  0.945  1.0
  O  O30  1  0.763  0.555  0.418  1.0
  O  O31  1  0.990  0.379  0.198  1.0
  O  O32  1  0.490  0.698  0.879  1.0
  O  O33  1  0.945  0.737  0.082  1.0
  O  O34  1  0.698  0.879  0.490  1.0
  O  O35  1  0.879  0.490  0.698  1.0
[/CIF]
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