The material described by K3GaSe3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 5-coordinate geometry to one Se(1), two equivalent Se(2), and two equivalent Se(3) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to one Ga(1), two equivalent Se(1), two equivalent Se(2), and three equivalent Se(3) atoms. In the third K site, K(3) is bonded in a 5-coordinate geometry to one Se(1), two equivalent Se(2), and two equivalent Se(3) atoms. Ga(1) is bonded to one K(2), one Se(2), one Se(3), and two equivalent Se(1) atoms to form distorted edge-sharing GaKSe4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to one K(1), one K(3), two equivalent K(2), and two equivalent Ga(1) atoms. In the second Se site, Se(2) is bonded in a 7-coordinate geometry to two equivalent K(1), two equivalent K(2), two equivalent K(3), and one Ga(1) atom. In the third Se site, Se(3) is bonded in a 1-coordinate geometry to two equivalent K(1), two equivalent K(3), three equivalent K(2), and one Ga(1) atom. is represented by the CIF file [CIF]
data_K3GaSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.970
_cell_length_b   8.075
_cell_length_c   10.565
_cell_angle_alpha   52.421
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   876.964
_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  0.909  0.339  0.395  1.0
  K  K1  1  0.409  0.661  0.105  1.0
  K  K2  1  0.091  0.661  0.605  1.0
  K  K3  1  0.591  0.339  0.895  1.0
  K  K4  1  0.190  0.131  0.584  1.0
  K  K5  1  0.690  0.869  0.916  1.0
  K  K6  1  0.810  0.869  0.416  1.0
  K  K7  1  0.310  0.131  0.084  1.0
  K  K8  1  0.622  0.374  0.474  1.0
  K  K9  1  0.122  0.626  0.026  1.0
  K  K10  1  0.378  0.626  0.526  1.0
  K  K11  1  0.878  0.374  0.974  1.0
  Ga  Ga12  1  0.939  0.065  0.835  1.0
  Ga  Ga13  1  0.439  0.935  0.665  1.0
  Ga  Ga14  1  0.061  0.935  0.165  1.0
  Ga  Ga15  1  0.561  0.065  0.335  1.0
  Se  Se16  1  0.391  0.159  0.376  1.0
  Se  Se17  1  0.891  0.841  0.124  1.0
  Se  Se18  1  0.609  0.841  0.624  1.0
  Se  Se19  1  0.109  0.159  0.876  1.0
  Se  Se20  1  0.680  0.350  0.187  1.0
  Se  Se21  1  0.180  0.650  0.313  1.0
  Se  Se22  1  0.320  0.650  0.813  1.0
  Se  Se23  1  0.820  0.350  0.687  1.0
  Se  Se24  1  0.549  0.872  0.234  1.0
  Se  Se25  1  0.049  0.128  0.266  1.0
  Se  Se26  1  0.451  0.128  0.766  1.0
  Se  Se27  1  0.951  0.872  0.734  1.0
[/CIF]
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The material described by K3GaSe3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 5-coordinate geometry to one Se(1), two equivalent Se(2), and two equivalent Se(3) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to one Ga(1), two equivalent Se(1), two equivalent Se(2), and three equivalent Se(3) atoms. In the third K site, K(3) is bonded in a 5-coordinate geometry to one Se(1), two equivalent Se(2), and two equivalent Se(3) atoms. Ga(1) is bonded to one K(2), one Se(2), one Se(3), and two equivalent Se(1) atoms to form distorted edge-sharing GaKSe4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to one K(1), one K(3), two equivalent K(2), and two equivalent Ga(1) atoms. In the second Se site, Se(2) is bonded in a 7-coordinate geometry to two equivalent K(1), two equivalent K(2), two equivalent K(3), and one Ga(1) atom. In the third Se site, Se(3) is bonded in a 1-coordinate geometry to two equivalent K(1), two equivalent K(3), three equivalent K(2), and one Ga(1) atom. is represented by the CIF file [CIF]
data_K3GaSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.970
_cell_length_b   8.075
_cell_length_c   10.565
_cell_angle_alpha   52.421
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   876.964
_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  0.909  0.339  0.395  1.0
  K  K1  1  0.409  0.661  0.105  1.0
  K  K2  1  0.091  0.661  0.605  1.0
  K  K3  1  0.591  0.339  0.895  1.0
  K  K4  1  0.190  0.131  0.584  1.0
  K  K5  1  0.690  0.869  0.916  1.0
  K  K6  1  0.810  0.869  0.416  1.0
  K  K7  1  0.310  0.131  0.084  1.0
  K  K8  1  0.622  0.374  0.474  1.0
  K  K9  1  0.122  0.626  0.026  1.0
  K  K10  1  0.378  0.626  0.526  1.0
  K  K11  1  0.878  0.374  0.974  1.0
  Ga  Ga12  1  0.939  0.065  0.835  1.0
  Ga  Ga13  1  0.439  0.935  0.665  1.0
  Ga  Ga14  1  0.061  0.935  0.165  1.0
  Ga  Ga15  1  0.561  0.065  0.335  1.0
  Se  Se16  1  0.391  0.159  0.376  1.0
  Se  Se17  1  0.891  0.841  0.124  1.0
  Se  Se18  1  0.609  0.841  0.624  1.0
  Se  Se19  1  0.109  0.159  0.876  1.0
  Se  Se20  1  0.680  0.350  0.187  1.0
  Se  Se21  1  0.180  0.650  0.313  1.0
  Se  Se22  1  0.320  0.650  0.813  1.0
  Se  Se23  1  0.820  0.350  0.687  1.0
  Se  Se24  1  0.549  0.872  0.234  1.0
  Se  Se25  1  0.049  0.128  0.266  1.0
  Se  Se26  1  0.451  0.128  0.766  1.0
  Se  Se27  1  0.951  0.872  0.734  1.0
[/CIF]
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