The material structure described by Ni(Mo3Se4)2 crystallizes in the triclinic P1 space group. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Se(2), one Se(3), one Se(5), one Se(7), and one Se(8) atom to form a mixture of distorted corner and edge-sharing MoSe5 square pyramids. In the second Mo site, Mo(2) is bonded to one Se(1), one Se(4), one Se(6), one Se(7), and one Se(8) atom 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), one Se(5), and one Se(8) atom to form a mixture of distorted corner and edge-sharing MoSe5 square pyramids. In the fourth Mo site, Mo(4) is bonded in a 6-coordinate geometry to one Ni(1), one Se(2), one Se(3), one Se(4), one Se(6), and one Se(7) atom. In the fifth Mo site, Mo(5) is bonded in a 5-coordinate geometry to one Se(1), one Se(2), one Se(4), one Se(5), and one Se(7) atom. In the sixth Mo site, Mo(6) is bonded to one Se(1), one Se(2), one Se(3), one Se(6), and one Se(8) atom to form a mixture of distorted corner and edge-sharing MoSe5 square pyramids. Ni(1) is bonded in a 4-coordinate geometry to one Mo(4), one Se(2), one Se(3), one Se(4), and one Se(6) atom. There are eight inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to one Mo(2), one Mo(3), one Mo(5), and one Mo(6) atom. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(4), one Mo(5), one Mo(6), and one Ni(1) atom. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(3), one Mo(4), one Mo(6), and one Ni(1) atom. In the fourth Se site, Se(4) is bonded in a 5-coordinate geometry to one Mo(2), one Mo(3), one Mo(4), one Mo(5), and one Ni(1) atom. In the fifth Se site, Se(5) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(3), and one Mo(5) atom. In the sixth Se site, Se(6) is bonded in a 4-coordinate geometry to one Mo(2), one Mo(4), one Mo(6), and one Ni(1) atom. In the seventh Se site, Se(7) is bonded in a distorted rectangular see-saw-like geometry to one Mo(1), one Mo(2), one Mo(4), and one Mo(5) atom. In the eighth Se site, Se(8) is bonded in a distorted rectangular see-saw-like geometry to one Mo(1), one Mo(2), one Mo(3), and one Mo(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ni(Mo3Se4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.774
_cell_length_b   6.790
_cell_length_c   6.828
_cell_angle_alpha   91.534
_cell_angle_beta   90.388
_cell_angle_gamma   93.153
_symmetry_Int_Tables_number   1
_cell_volume   313.437
_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
  Ni  Ni0  1  0.841  0.505  0.939  1.0
  Mo  Mo1  1  0.417  0.231  0.544  1.0
  Mo  Mo2  1  0.586  0.763  0.445  1.0
  Mo  Mo3  1  0.235  0.548  0.421  1.0
  Mo  Mo4  1  0.771  0.452  0.571  1.0
  Mo  Mo5  1  0.544  0.417  0.228  1.0
  Mo  Mo6  1  0.456  0.582  0.774  1.0
  Se  Se7  1  0.382  0.742  0.129  1.0
  Se  Se8  1  0.606  0.250  0.875  1.0
  Se  Se9  1  0.119  0.379  0.746  1.0
  Se  Se10  1  0.886  0.630  0.260  1.0
  Se  Se11  1  0.218  0.216  0.227  1.0
  Se  Se12  1  0.781  0.795  0.776  1.0
  Se  Se13  1  0.736  0.131  0.371  1.0
  Se  Se14  1  0.264  0.867  0.629  1.0
[/CIF]
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The material structure described by Ni(Mo3Se4)2 crystallizes in the triclinic P1 space group. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Se(2), one Se(3), one Se(5), one Se(7), and one Se(8) atom to form a mixture of distorted corner and edge-sharing MoSe5 square pyramids. In the second Mo site, Mo(2) is bonded to one Se(1), one Se(4), one Se(6), one Se(7), and one Se(8) atom 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), one Se(5), and one Se(8) atom to form a mixture of distorted corner and edge-sharing MoSe5 square pyramids. In the fourth Mo site, Mo(4) is bonded in a 6-coordinate geometry to one Ni(1), one Se(2), one Se(3), one Se(4), one Se(6), and one Se(7) atom. In the fifth Mo site, Mo(5) is bonded in a 5-coordinate geometry to one Se(1), one Se(2), one Se(4), one Se(5), and one Se(7) atom. In the sixth Mo site, Mo(6) is bonded to one Se(1), one Se(2), one Se(3), one Se(6), and one Se(8) atom to form a mixture of distorted corner and edge-sharing MoSe5 square pyramids. Ni(1) is bonded in a 4-coordinate geometry to one Mo(4), one Se(2), one Se(3), one Se(4), and one Se(6) atom. There are eight inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to one Mo(2), one Mo(3), one Mo(5), and one Mo(6) atom. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(4), one Mo(5), one Mo(6), and one Ni(1) atom. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(3), one Mo(4), one Mo(6), and one Ni(1) atom. In the fourth Se site, Se(4) is bonded in a 5-coordinate geometry to one Mo(2), one Mo(3), one Mo(4), one Mo(5), and one Ni(1) atom. In the fifth Se site, Se(5) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(3), and one Mo(5) atom. In the sixth Se site, Se(6) is bonded in a 4-coordinate geometry to one Mo(2), one Mo(4), one Mo(6), and one Ni(1) atom. In the seventh Se site, Se(7) is bonded in a distorted rectangular see-saw-like geometry to one Mo(1), one Mo(2), one Mo(4), and one Mo(5) atom. In the eighth Se site, Se(8) is bonded in a distorted rectangular see-saw-like geometry to one Mo(1), one Mo(2), one Mo(3), and one Mo(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ni(Mo3Se4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.774
_cell_length_b   6.790
_cell_length_c   6.828
_cell_angle_alpha   91.534
_cell_angle_beta   90.388
_cell_angle_gamma   93.153
_symmetry_Int_Tables_number   1
_cell_volume   313.437
_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
  Ni  Ni0  1  0.841  0.505  0.939  1.0
  Mo  Mo1  1  0.417  0.231  0.544  1.0
  Mo  Mo2  1  0.586  0.763  0.445  1.0
  Mo  Mo3  1  0.235  0.548  0.421  1.0
  Mo  Mo4  1  0.771  0.452  0.571  1.0
  Mo  Mo5  1  0.544  0.417  0.228  1.0
  Mo  Mo6  1  0.456  0.582  0.774  1.0
  Se  Se7  1  0.382  0.742  0.129  1.0
  Se  Se8  1  0.606  0.250  0.875  1.0
  Se  Se9  1  0.119  0.379  0.746  1.0
  Se  Se10  1  0.886  0.630  0.260  1.0
  Se  Se11  1  0.218  0.216  0.227  1.0
  Se  Se12  1  0.781  0.795  0.776  1.0
  Se  Se13  1  0.736  0.131  0.371  1.0
  Se  Se14  1  0.264  0.867  0.629  1.0
[/CIF]
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