The material described by Nd2Mn3Cu9P7 crystallizes in the hexagonal P-6 space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 18-coordinate geometry to three equivalent Cu(1), three equivalent Cu(2), six equivalent Cu(3), and six equivalent P(2) atoms. In the second Nd site, Nd(2) is bonded in a 15-coordinate geometry to three equivalent Cu(3), six equivalent Cu(1), and six equivalent P(1) atoms. Mn(1) is bonded in a 5-coordinate geometry to one Cu(3), one P(2), two equivalent P(1), and two equivalent P(3) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Nd(1), two equivalent Nd(2), two equivalent Cu(3), two equivalent P(1), and two equivalent P(2) atoms to form a mixture of distorted face and corner-sharing CuNd3Cu2P4 tetrahedra. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one Nd(1), two equivalent Cu(3), one P(1), one P(3), and two equivalent P(2) atoms. In the third Cu site, Cu(3) is bonded in a 12-coordinate geometry to one Nd(2), two equivalent Nd(1), one Mn(1), two equivalent Cu(1), two equivalent Cu(2), two equivalent P(1), and two equivalent P(2) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to two equivalent Nd(2), two equivalent Mn(1), one Cu(2), two equivalent Cu(1), and two equivalent Cu(3) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Nd(1), one Mn(1), two equivalent Cu(1), two equivalent Cu(2), and two equivalent Cu(3) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to six equivalent Mn(1) and three equivalent Cu(2) atoms. is represented by the CIF file [CIF]
data_Nd2Mn3Cu9P7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.522
_cell_length_b   9.522
_cell_length_c   3.827
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   300.472
_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
  Nd  Nd0  1  0.333  0.667  0.000  1.0
  Nd  Nd1  1  0.000  0.000  0.500  1.0
  Mn  Mn2  1  0.753  0.205  0.500  1.0
  Mn  Mn3  1  0.452  0.247  0.500  1.0
  Mn  Mn4  1  0.795  0.548  0.500  1.0
  Cu  Cu5  1  0.713  0.948  0.000  1.0
  Cu  Cu6  1  0.234  0.287  0.000  1.0
  Cu  Cu7  1  0.052  0.766  0.000  1.0
  Cu  Cu8  1  0.944  0.446  0.000  1.0
  Cu  Cu9  1  0.502  0.056  0.000  1.0
  Cu  Cu10  1  0.554  0.498  0.000  1.0
  Cu  Cu11  1  0.090  0.370  0.500  1.0
  Cu  Cu12  1  0.280  0.910  0.500  1.0
  Cu  Cu13  1  0.630  0.720  0.500  1.0
  P  P14  1  0.950  0.204  0.000  1.0
  P  P15  1  0.254  0.050  0.000  1.0
  P  P16  1  0.796  0.746  0.000  1.0
  P  P17  1  0.076  0.624  0.500  1.0
  P  P18  1  0.548  0.924  0.500  1.0
  P  P19  1  0.376  0.452  0.500  1.0
  P  P20  1  0.667  0.333  0.000  1.0
[/CIF]
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The material described by Nd2Mn3Cu9P7 crystallizes in the hexagonal P-6 space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 18-coordinate geometry to three equivalent Cu(1), three equivalent Cu(2), six equivalent Cu(3), and six equivalent P(2) atoms. In the second Nd site, Nd(2) is bonded in a 15-coordinate geometry to three equivalent Cu(3), six equivalent Cu(1), and six equivalent P(1) atoms. Mn(1) is bonded in a 5-coordinate geometry to one Cu(3), one P(2), two equivalent P(1), and two equivalent P(3) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Nd(1), two equivalent Nd(2), two equivalent Cu(3), two equivalent P(1), and two equivalent P(2) atoms to form a mixture of distorted face and corner-sharing CuNd3Cu2P4 tetrahedra. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one Nd(1), two equivalent Cu(3), one P(1), one P(3), and two equivalent P(2) atoms. In the third Cu site, Cu(3) is bonded in a 12-coordinate geometry to one Nd(2), two equivalent Nd(1), one Mn(1), two equivalent Cu(1), two equivalent Cu(2), two equivalent P(1), and two equivalent P(2) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to two equivalent Nd(2), two equivalent Mn(1), one Cu(2), two equivalent Cu(1), and two equivalent Cu(3) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Nd(1), one Mn(1), two equivalent Cu(1), two equivalent Cu(2), and two equivalent Cu(3) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to six equivalent Mn(1) and three equivalent Cu(2) atoms. is represented by the CIF file [CIF]
data_Nd2Mn3Cu9P7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.522
_cell_length_b   9.522
_cell_length_c   3.827
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   300.472
_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
  Nd  Nd0  1  0.333  0.667  0.000  1.0
  Nd  Nd1  1  0.000  0.000  0.500  1.0
  Mn  Mn2  1  0.753  0.205  0.500  1.0
  Mn  Mn3  1  0.452  0.247  0.500  1.0
  Mn  Mn4  1  0.795  0.548  0.500  1.0
  Cu  Cu5  1  0.713  0.948  0.000  1.0
  Cu  Cu6  1  0.234  0.287  0.000  1.0
  Cu  Cu7  1  0.052  0.766  0.000  1.0
  Cu  Cu8  1  0.944  0.446  0.000  1.0
  Cu  Cu9  1  0.502  0.056  0.000  1.0
  Cu  Cu10  1  0.554  0.498  0.000  1.0
  Cu  Cu11  1  0.090  0.370  0.500  1.0
  Cu  Cu12  1  0.280  0.910  0.500  1.0
  Cu  Cu13  1  0.630  0.720  0.500  1.0
  P  P14  1  0.950  0.204  0.000  1.0
  P  P15  1  0.254  0.050  0.000  1.0
  P  P16  1  0.796  0.746  0.000  1.0
  P  P17  1  0.076  0.624  0.500  1.0
  P  P18  1  0.548  0.924  0.500  1.0
  P  P19  1  0.376  0.452  0.500  1.0
  P  P20  1  0.667  0.333  0.000  1.0
[/CIF]
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