The material structure described by K3NbSe4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to one Se(3), two equivalent Se(2), and four equivalent Se(1) atoms. In the second K site, K(2) is bonded in a 7-coordinate geometry to two equivalent Se(2), two equivalent Se(3), and three equivalent Se(1) atoms. Nb(1) is bonded in a tetrahedral geometry to one Se(2), one Se(3), and two equivalent Se(1) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to two equivalent K(1), three equivalent K(2), and one Nb(1) atom. In the second Se site, Se(2) is bonded in a 7-coordinate geometry to two equivalent K(1), four equivalent K(2), and one Nb(1) atom. In the third Se site, Se(3) is bonded to one K(1), four equivalent K(2), and one Nb(1) atom to form edge-sharing SeK5Nb octahedra. is represented by the CIF file [CIF]
data_K3NbSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.695
_cell_length_b   9.796
_cell_length_c   11.169
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1060.757
_cell_formula_units_Z   4
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
  K  K0  1  0.371  0.585  0.750  1.0
  K  K1  1  0.129  0.085  0.250  1.0
  K  K2  1  0.629  0.415  0.250  1.0
  K  K3  1  0.871  0.915  0.750  1.0
  K  K4  1  0.941  0.708  0.453  1.0
  K  K5  1  0.441  0.792  0.047  1.0
  K  K6  1  0.559  0.208  0.547  1.0
  K  K7  1  0.059  0.292  0.953  1.0
  K  K8  1  0.059  0.292  0.547  1.0
  K  K9  1  0.559  0.208  0.953  1.0
  K  K10  1  0.441  0.792  0.453  1.0
  K  K11  1  0.941  0.708  0.047  1.0
  Nb  Nb12  1  0.213  0.514  0.250  1.0
  Nb  Nb13  1  0.713  0.986  0.250  1.0
  Nb  Nb14  1  0.287  0.014  0.750  1.0
  Nb  Nb15  1  0.787  0.486  0.750  1.0
  Se  Se16  1  0.336  0.447  0.428  1.0
  Se  Se17  1  0.664  0.553  0.928  1.0
  Se  Se18  1  0.836  0.053  0.072  1.0
  Se  Se19  1  0.164  0.947  0.572  1.0
  Se  Se20  1  0.015  0.587  0.750  1.0
  Se  Se21  1  0.515  0.913  0.750  1.0
  Se  Se22  1  0.485  0.087  0.250  1.0
  Se  Se23  1  0.985  0.413  0.250  1.0
  Se  Se24  1  0.811  0.241  0.750  1.0
  Se  Se25  1  0.311  0.259  0.750  1.0
  Se  Se26  1  0.689  0.741  0.250  1.0
  Se  Se27  1  0.189  0.759  0.250  1.0
  Se  Se28  1  0.664  0.553  0.572  1.0
  Se  Se29  1  0.164  0.947  0.928  1.0
  Se  Se30  1  0.836  0.053  0.428  1.0
  Se  Se31  1  0.336  0.447  0.072  1.0
[/CIF]
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The material structure described by K3NbSe4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to one Se(3), two equivalent Se(2), and four equivalent Se(1) atoms. In the second K site, K(2) is bonded in a 7-coordinate geometry to two equivalent Se(2), two equivalent Se(3), and three equivalent Se(1) atoms. Nb(1) is bonded in a tetrahedral geometry to one Se(2), one Se(3), and two equivalent Se(1) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to two equivalent K(1), three equivalent K(2), and one Nb(1) atom. In the second Se site, Se(2) is bonded in a 7-coordinate geometry to two equivalent K(1), four equivalent K(2), and one Nb(1) atom. In the third Se site, Se(3) is bonded to one K(1), four equivalent K(2), and one Nb(1) atom to form edge-sharing SeK5Nb octahedra. is represented by the CIF file [CIF]
data_K3NbSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.695
_cell_length_b   9.796
_cell_length_c   11.169
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1060.757
_cell_formula_units_Z   4
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
  K  K0  1  0.371  0.585  0.750  1.0
  K  K1  1  0.129  0.085  0.250  1.0
  K  K2  1  0.629  0.415  0.250  1.0
  K  K3  1  0.871  0.915  0.750  1.0
  K  K4  1  0.941  0.708  0.453  1.0
  K  K5  1  0.441  0.792  0.047  1.0
  K  K6  1  0.559  0.208  0.547  1.0
  K  K7  1  0.059  0.292  0.953  1.0
  K  K8  1  0.059  0.292  0.547  1.0
  K  K9  1  0.559  0.208  0.953  1.0
  K  K10  1  0.441  0.792  0.453  1.0
  K  K11  1  0.941  0.708  0.047  1.0
  Nb  Nb12  1  0.213  0.514  0.250  1.0
  Nb  Nb13  1  0.713  0.986  0.250  1.0
  Nb  Nb14  1  0.287  0.014  0.750  1.0
  Nb  Nb15  1  0.787  0.486  0.750  1.0
  Se  Se16  1  0.336  0.447  0.428  1.0
  Se  Se17  1  0.664  0.553  0.928  1.0
  Se  Se18  1  0.836  0.053  0.072  1.0
  Se  Se19  1  0.164  0.947  0.572  1.0
  Se  Se20  1  0.015  0.587  0.750  1.0
  Se  Se21  1  0.515  0.913  0.750  1.0
  Se  Se22  1  0.485  0.087  0.250  1.0
  Se  Se23  1  0.985  0.413  0.250  1.0
  Se  Se24  1  0.811  0.241  0.750  1.0
  Se  Se25  1  0.311  0.259  0.750  1.0
  Se  Se26  1  0.689  0.741  0.250  1.0
  Se  Se27  1  0.189  0.759  0.250  1.0
  Se  Se28  1  0.664  0.553  0.572  1.0
  Se  Se29  1  0.164  0.947  0.928  1.0
  Se  Se30  1  0.836  0.053  0.428  1.0
  Se  Se31  1  0.336  0.447  0.072  1.0
[/CIF]
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