The material described by Tb2Mn12P7 crystallizes in the hexagonal P-6 space group. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 6-coordinate geometry to six equivalent P(2) atoms. In the second Tb site, Tb(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 corner and edge-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 corner and edge-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 corner and edge-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 Tb(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 Tb(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 Crystallographic Information File (CIF) [CIF]
data_Tb2Mn12P7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.605
_cell_length_b   9.317
_cell_length_c   9.312
_cell_angle_alpha   120.001
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   270.862
_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
  Tb  Tb0  1  0.000  0.667  0.333  1.0
  Tb  Tb1  1  0.500  0.333  0.667  1.0
  Mn  Mn2  1  0.000  0.377  0.951  1.0
  Mn  Mn3  1  0.000  0.049  0.426  1.0
  Mn  Mn4  1  0.000  0.574  0.623  1.0
  Mn  Mn5  1  0.000  0.879  0.724  1.0
  Mn  Mn6  1  0.000  0.276  0.155  1.0
  Mn  Mn7  1  0.000  0.845  0.121  1.0
  Mn  Mn8  1  0.500  0.954  0.565  1.0
  Mn  Mn9  1  0.500  0.435  0.389  1.0
  Mn  Mn10  1  0.500  0.610  0.046  1.0
  Mn  Mn11  1  0.500  0.124  0.896  1.0
  Mn  Mn12  1  0.500  0.104  0.228  1.0
  Mn  Mn13  1  0.500  0.772  0.876  1.0
  P  P14  1  0.000  0.119  0.710  1.0
  P  P15  1  0.000  0.290  0.410  1.0
  P  P16  1  0.000  0.590  0.881  1.0
  P  P17  1  0.500  0.717  0.592  1.0
  P  P18  1  0.500  0.408  0.125  1.0
  P  P19  1  0.500  0.875  0.283  1.0
  P  P20  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by Tb2Mn12P7 crystallizes in the hexagonal P-6 space group. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 6-coordinate geometry to six equivalent P(2) atoms. In the second Tb site, Tb(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 corner and edge-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 corner and edge-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 corner and edge-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 Tb(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 Tb(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 Crystallographic Information File (CIF) [CIF]
data_Tb2Mn12P7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.605
_cell_length_b   9.317
_cell_length_c   9.312
_cell_angle_alpha   120.001
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   270.862
_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
  Tb  Tb0  1  0.000  0.667  0.333  1.0
  Tb  Tb1  1  0.500  0.333  0.667  1.0
  Mn  Mn2  1  0.000  0.377  0.951  1.0
  Mn  Mn3  1  0.000  0.049  0.426  1.0
  Mn  Mn4  1  0.000  0.574  0.623  1.0
  Mn  Mn5  1  0.000  0.879  0.724  1.0
  Mn  Mn6  1  0.000  0.276  0.155  1.0
  Mn  Mn7  1  0.000  0.845  0.121  1.0
  Mn  Mn8  1  0.500  0.954  0.565  1.0
  Mn  Mn9  1  0.500  0.435  0.389  1.0
  Mn  Mn10  1  0.500  0.610  0.046  1.0
  Mn  Mn11  1  0.500  0.124  0.896  1.0
  Mn  Mn12  1  0.500  0.104  0.228  1.0
  Mn  Mn13  1  0.500  0.772  0.876  1.0
  P  P14  1  0.000  0.119  0.710  1.0
  P  P15  1  0.000  0.290  0.410  1.0
  P  P16  1  0.000  0.590  0.881  1.0
  P  P17  1  0.500  0.717  0.592  1.0
  P  P18  1  0.500  0.408  0.125  1.0
  P  P19  1  0.500  0.875  0.283  1.0
  P  P20  1  0.000  0.000  0.000  1.0
[/CIF]
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