The material structure described by NaMo3Se4 crystallizes in the triclinic P-1 space group. Na(1) is bonded in a 4-coordinate geometry to one Se(2), one Se(3), and two equivalent Se(1) atoms. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one Se(1), one Se(2), one Se(4), and two equivalent Se(3) atoms. In the second Mo site, Mo(2) is bonded to one Se(1), one Se(2), one Se(3), and two equivalent Se(4) atoms to form a mixture of distorted corner and edge-sharing MoSe5 square pyramids. In the third Mo site, Mo(3) is bonded to one Se(1), one Se(3), one Se(4), and two equivalent Se(2) atoms to form a mixture of distorted corner and edge-sharing MoSe5 square pyramids. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Mo(1), one Mo(2), and one Mo(3) atom. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to one Na(1), one Mo(1), one Mo(2), and two equivalent Mo(3) atoms. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one Na(1), one Mo(2), one Mo(3), and two equivalent Mo(1) atoms. In the fourth Se site, Se(4) is bonded in a distorted rectangular see-saw-like geometry to one Mo(1), one Mo(3), and two equivalent Mo(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaMo3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.063
_cell_length_b   7.100
_cell_length_c   7.128
_cell_angle_alpha   92.597
_cell_angle_beta   91.053
_cell_angle_gamma   100.626
_symmetry_Int_Tables_number   1
_cell_volume   350.841
_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
  Na  Na0  1  0.907  0.669  0.944  1.0
  Na  Na1  1  0.093  0.331  0.056  1.0
  Mo  Mo2  1  0.250  0.894  0.556  1.0
  Mo  Mo3  1  0.750  0.106  0.444  1.0
  Mo  Mo4  1  0.538  0.744  0.410  1.0
  Mo  Mo5  1  0.462  0.256  0.590  1.0
  Mo  Mo6  1  0.588  0.953  0.750  1.0
  Mo  Mo7  1  0.412  0.047  0.250  1.0
  Se  Se8  1  0.786  0.294  0.766  1.0
  Se  Se9  1  0.214  0.706  0.234  1.0
  Se  Se10  1  0.701  0.912  0.122  1.0
  Se  Se11  1  0.299  0.088  0.878  1.0
  Se  Se12  1  0.856  0.804  0.589  1.0
  Se  Se13  1  0.144  0.196  0.411  1.0
  Se  Se14  1  0.379  0.613  0.720  1.0
  Se  Se15  1  0.621  0.387  0.280  1.0
[/CIF]
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The material structure described by NaMo3Se4 crystallizes in the triclinic P-1 space group. Na(1) is bonded in a 4-coordinate geometry to one Se(2), one Se(3), and two equivalent Se(1) atoms. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one Se(1), one Se(2), one Se(4), and two equivalent Se(3) atoms. In the second Mo site, Mo(2) is bonded to one Se(1), one Se(2), one Se(3), and two equivalent Se(4) atoms to form a mixture of distorted corner and edge-sharing MoSe5 square pyramids. In the third Mo site, Mo(3) is bonded to one Se(1), one Se(3), one Se(4), and two equivalent Se(2) atoms to form a mixture of distorted corner and edge-sharing MoSe5 square pyramids. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Mo(1), one Mo(2), and one Mo(3) atom. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to one Na(1), one Mo(1), one Mo(2), and two equivalent Mo(3) atoms. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one Na(1), one Mo(2), one Mo(3), and two equivalent Mo(1) atoms. In the fourth Se site, Se(4) is bonded in a distorted rectangular see-saw-like geometry to one Mo(1), one Mo(3), and two equivalent Mo(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaMo3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.063
_cell_length_b   7.100
_cell_length_c   7.128
_cell_angle_alpha   92.597
_cell_angle_beta   91.053
_cell_angle_gamma   100.626
_symmetry_Int_Tables_number   1
_cell_volume   350.841
_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
  Na  Na0  1  0.907  0.669  0.944  1.0
  Na  Na1  1  0.093  0.331  0.056  1.0
  Mo  Mo2  1  0.250  0.894  0.556  1.0
  Mo  Mo3  1  0.750  0.106  0.444  1.0
  Mo  Mo4  1  0.538  0.744  0.410  1.0
  Mo  Mo5  1  0.462  0.256  0.590  1.0
  Mo  Mo6  1  0.588  0.953  0.750  1.0
  Mo  Mo7  1  0.412  0.047  0.250  1.0
  Se  Se8  1  0.786  0.294  0.766  1.0
  Se  Se9  1  0.214  0.706  0.234  1.0
  Se  Se10  1  0.701  0.912  0.122  1.0
  Se  Se11  1  0.299  0.088  0.878  1.0
  Se  Se12  1  0.856  0.804  0.589  1.0
  Se  Se13  1  0.144  0.196  0.411  1.0
  Se  Se14  1  0.379  0.613  0.720  1.0
  Se  Se15  1  0.621  0.387  0.280  1.0
[/CIF]
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