The material described by Nd6Ge3Se14 crystallizes in the trigonal P3 space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to one Se(1), one Se(4), two equivalent Se(3), two equivalent Se(5), and two equivalent Se(6) atoms. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to one Se(2), one Se(3), two equivalent Se(4), two equivalent Se(5), and two equivalent Se(6) atoms. There are three inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a tetrahedral geometry to one Se(1) and three equivalent Se(3) atoms. In the second Ge site, Ge(2) is bonded in a tetrahedral geometry to one Se(2) and three equivalent Se(4) atoms. In the third Ge site, Ge(3) is bonded in an octahedral geometry to three equivalent Se(5) and three equivalent Se(6) atoms. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Nd(1) and one Ge(1) atom to form corner-sharing SeNd3Ge tetrahedra. In the second Se site, Se(2) is bonded to three equivalent Nd(2) and one Ge(2) atom to form corner-sharing SeNd3Ge tetrahedra. In the third Se site, Se(3) is bonded in a distorted rectangular see-saw-like geometry to one Nd(2), two equivalent Nd(1), and one Ge(1) atom. In the fourth Se site, Se(4) is bonded in a distorted rectangular see-saw-like geometry to one Nd(1), two equivalent Nd(2), and one Ge(2) atom. In the fifth Se site, Se(5) is bonded to two equivalent Nd(1), two equivalent Nd(2), and one Ge(3) atom to form distorted SeNd4Ge trigonal bipyramids that share corners with two equivalent Se(1)Nd3Ge tetrahedra, corners with two equivalent Se(2)Nd3Ge tetrahedra, corners with two equivalent Se(5)Nd4Ge trigonal bipyramids, and edges with two equivalent Se(5)Nd4Ge trigonal bipyramids. In the sixth Se site, Se(6) is bonded in a 5-coordinate geometry to two equivalent Nd(1), two equivalent Nd(2), and one Ge(3) atom. is represented by the CIF file [CIF]
data_Nd6Ge3Se14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.668
_cell_length_b   10.668
_cell_length_c   6.083
_cell_angle_alpha   89.998
_cell_angle_beta   90.001
_cell_angle_gamma   120.002
_symmetry_Int_Tables_number   1
_cell_volume   599.563
_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  0.895  0.690  0.245  1.0
  Nd  Nd1  1  0.310  0.205  0.245  1.0
  Nd  Nd2  1  0.795  0.105  0.245  1.0
  Nd  Nd3  1  0.437  0.975  0.751  1.0
  Nd  Nd4  1  0.025  0.462  0.751  1.0
  Nd  Nd5  1  0.538  0.563  0.751  1.0
  Ge  Ge6  1  1.000  0.000  0.828  1.0
  Ge  Ge7  1  0.333  0.667  0.336  1.0
  Ge  Ge8  1  0.667  0.333  0.483  1.0
  Se  Se9  1  0.000  0.000  0.446  1.0
  Se  Se10  1  0.333  0.667  0.954  1.0
  Se  Se11  1  0.768  0.851  0.987  1.0
  Se  Se12  1  0.149  0.917  0.987  1.0
  Se  Se13  1  0.083  0.232  0.987  1.0
  Se  Se14  1  0.566  0.816  0.493  1.0
  Se  Se15  1  0.184  0.749  0.493  1.0
  Se  Se16  1  0.251  0.434  0.493  1.0
  Se  Se17  1  0.828  0.588  0.722  1.0
  Se  Se18  1  0.412  0.240  0.722  1.0
  Se  Se19  1  0.760  0.172  0.722  1.0
  Se  Se20  1  0.501  0.076  0.232  1.0
  Se  Se21  1  0.924  0.425  0.232  1.0
  Se  Se22  1  0.575  0.499  0.232  1.0
[/CIF]
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The material described by Nd6Ge3Se14 crystallizes in the trigonal P3 space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to one Se(1), one Se(4), two equivalent Se(3), two equivalent Se(5), and two equivalent Se(6) atoms. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to one Se(2), one Se(3), two equivalent Se(4), two equivalent Se(5), and two equivalent Se(6) atoms. There are three inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a tetrahedral geometry to one Se(1) and three equivalent Se(3) atoms. In the second Ge site, Ge(2) is bonded in a tetrahedral geometry to one Se(2) and three equivalent Se(4) atoms. In the third Ge site, Ge(3) is bonded in an octahedral geometry to three equivalent Se(5) and three equivalent Se(6) atoms. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Nd(1) and one Ge(1) atom to form corner-sharing SeNd3Ge tetrahedra. In the second Se site, Se(2) is bonded to three equivalent Nd(2) and one Ge(2) atom to form corner-sharing SeNd3Ge tetrahedra. In the third Se site, Se(3) is bonded in a distorted rectangular see-saw-like geometry to one Nd(2), two equivalent Nd(1), and one Ge(1) atom. In the fourth Se site, Se(4) is bonded in a distorted rectangular see-saw-like geometry to one Nd(1), two equivalent Nd(2), and one Ge(2) atom. In the fifth Se site, Se(5) is bonded to two equivalent Nd(1), two equivalent Nd(2), and one Ge(3) atom to form distorted SeNd4Ge trigonal bipyramids that share corners with two equivalent Se(1)Nd3Ge tetrahedra, corners with two equivalent Se(2)Nd3Ge tetrahedra, corners with two equivalent Se(5)Nd4Ge trigonal bipyramids, and edges with two equivalent Se(5)Nd4Ge trigonal bipyramids. In the sixth Se site, Se(6) is bonded in a 5-coordinate geometry to two equivalent Nd(1), two equivalent Nd(2), and one Ge(3) atom. is represented by the CIF file [CIF]
data_Nd6Ge3Se14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.668
_cell_length_b   10.668
_cell_length_c   6.083
_cell_angle_alpha   89.998
_cell_angle_beta   90.001
_cell_angle_gamma   120.002
_symmetry_Int_Tables_number   1
_cell_volume   599.563
_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  0.895  0.690  0.245  1.0
  Nd  Nd1  1  0.310  0.205  0.245  1.0
  Nd  Nd2  1  0.795  0.105  0.245  1.0
  Nd  Nd3  1  0.437  0.975  0.751  1.0
  Nd  Nd4  1  0.025  0.462  0.751  1.0
  Nd  Nd5  1  0.538  0.563  0.751  1.0
  Ge  Ge6  1  1.000  0.000  0.828  1.0
  Ge  Ge7  1  0.333  0.667  0.336  1.0
  Ge  Ge8  1  0.667  0.333  0.483  1.0
  Se  Se9  1  0.000  0.000  0.446  1.0
  Se  Se10  1  0.333  0.667  0.954  1.0
  Se  Se11  1  0.768  0.851  0.987  1.0
  Se  Se12  1  0.149  0.917  0.987  1.0
  Se  Se13  1  0.083  0.232  0.987  1.0
  Se  Se14  1  0.566  0.816  0.493  1.0
  Se  Se15  1  0.184  0.749  0.493  1.0
  Se  Se16  1  0.251  0.434  0.493  1.0
  Se  Se17  1  0.828  0.588  0.722  1.0
  Se  Se18  1  0.412  0.240  0.722  1.0
  Se  Se19  1  0.760  0.172  0.722  1.0
  Se  Se20  1  0.501  0.076  0.232  1.0
  Se  Se21  1  0.924  0.425  0.232  1.0
  Se  Se22  1  0.575  0.499  0.232  1.0
[/CIF]
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