The structure described by Th2Mn12P7 crystallizes in the hexagonal P-6 space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a 6-coordinate geometry to six equivalent P(2) atoms. In the second Th site, Th(2) is bonded in a 6-coordinate geometry to six equivalent P(1) atoms. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent P(1) and two equivalent P(2) atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. In the second Mn site, Mn(2) is bonded to one P(1), one P(3), and two equivalent P(2) atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. In the third Mn site, Mn(3) is bonded to two equivalent P(1) and two equivalent P(2) atoms to form a mixture of edge and corner-sharing MnP4 tetrahedra. In the fourth Mn site, Mn(4) is bonded in a 5-coordinate geometry to one P(2), two equivalent P(1), and two equivalent P(3) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to two equivalent Th(2), one Mn(2), two equivalent Mn(1), two equivalent Mn(3), and two equivalent Mn(4) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Th(1), one Mn(4), two equivalent Mn(1), two equivalent Mn(2), and two equivalent Mn(3) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to three equivalent Mn(2) and six equivalent Mn(4) atoms. is represented by the CIF file [CIF]
data_Th2Mn12P7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.708
_cell_length_b   9.298
_cell_length_c   9.298
_cell_angle_alpha   119.995
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   277.644
_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
  Th  Th0  1  0.000  0.667  0.333  1.0
  Th  Th1  1  0.500  0.333  0.667  1.0
  Mn  Mn2  1  0.000  0.377  0.950  1.0
  Mn  Mn3  1  0.000  0.050  0.427  1.0
  Mn  Mn4  1  0.000  0.573  0.623  1.0
  Mn  Mn5  1  0.000  0.879  0.726  1.0
  Mn  Mn6  1  0.000  0.274  0.153  1.0
  Mn  Mn7  1  0.000  0.847  0.121  1.0
  Mn  Mn8  1  0.500  0.954  0.564  1.0
  Mn  Mn9  1  0.500  0.436  0.390  1.0
  Mn  Mn10  1  0.500  0.610  0.046  1.0
  Mn  Mn11  1  0.500  0.118  0.894  1.0
  Mn  Mn12  1  0.500  0.106  0.225  1.0
  Mn  Mn13  1  0.500  0.775  0.882  1.0
  P  P14  1  0.000  0.113  0.709  1.0
  P  P15  1  0.000  0.291  0.404  1.0
  P  P16  1  0.000  0.596  0.887  1.0
  P  P17  1  0.500  0.717  0.600  1.0
  P  P18  1  0.500  0.400  0.117  1.0
  P  P19  1  0.500  0.883  0.283  1.0
  P  P20  1  0.000  1.000  1.000  1.0
[/CIF]
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The structure described by Th2Mn12P7 crystallizes in the hexagonal P-6 space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a 6-coordinate geometry to six equivalent P(2) atoms. In the second Th site, Th(2) is bonded in a 6-coordinate geometry to six equivalent P(1) atoms. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent P(1) and two equivalent P(2) atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. In the second Mn site, Mn(2) is bonded to one P(1), one P(3), and two equivalent P(2) atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. In the third Mn site, Mn(3) is bonded to two equivalent P(1) and two equivalent P(2) atoms to form a mixture of edge and corner-sharing MnP4 tetrahedra. In the fourth Mn site, Mn(4) is bonded in a 5-coordinate geometry to one P(2), two equivalent P(1), and two equivalent P(3) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to two equivalent Th(2), one Mn(2), two equivalent Mn(1), two equivalent Mn(3), and two equivalent Mn(4) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Th(1), one Mn(4), two equivalent Mn(1), two equivalent Mn(2), and two equivalent Mn(3) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to three equivalent Mn(2) and six equivalent Mn(4) atoms. is represented by the CIF file [CIF]
data_Th2Mn12P7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.708
_cell_length_b   9.298
_cell_length_c   9.298
_cell_angle_alpha   119.995
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   277.644
_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
  Th  Th0  1  0.000  0.667  0.333  1.0
  Th  Th1  1  0.500  0.333  0.667  1.0
  Mn  Mn2  1  0.000  0.377  0.950  1.0
  Mn  Mn3  1  0.000  0.050  0.427  1.0
  Mn  Mn4  1  0.000  0.573  0.623  1.0
  Mn  Mn5  1  0.000  0.879  0.726  1.0
  Mn  Mn6  1  0.000  0.274  0.153  1.0
  Mn  Mn7  1  0.000  0.847  0.121  1.0
  Mn  Mn8  1  0.500  0.954  0.564  1.0
  Mn  Mn9  1  0.500  0.436  0.390  1.0
  Mn  Mn10  1  0.500  0.610  0.046  1.0
  Mn  Mn11  1  0.500  0.118  0.894  1.0
  Mn  Mn12  1  0.500  0.106  0.225  1.0
  Mn  Mn13  1  0.500  0.775  0.882  1.0
  P  P14  1  0.000  0.113  0.709  1.0
  P  P15  1  0.000  0.291  0.404  1.0
  P  P16  1  0.000  0.596  0.887  1.0
  P  P17  1  0.500  0.717  0.600  1.0
  P  P18  1  0.500  0.400  0.117  1.0
  P  P19  1  0.500  0.883  0.283  1.0
  P  P20  1  0.000  1.000  1.000  1.0
[/CIF]
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