The material described by KAsSe3O crystallizes in the monoclinic Cc space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 3-coordinate geometry to one Se(1), one Se(3), one O(2), and two equivalent O(1) atoms. In the second K site, K(2) is bonded in a 7-coordinate geometry to one Se(2), one Se(4), two equivalent Se(6), one O(1), and two equivalent O(2) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded in a rectangular see-saw-like geometry to one Se(3), one Se(5), and two equivalent Se(1) atoms. In the second As site, As(2) is bonded to one Se(4), one Se(6), and two equivalent Se(2) atoms to form corner-sharing AsSe4 trigonal pyramids. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to one K(1), two equivalent As(1), and one Se(4) atom. In the second Se site, Se(2) is bonded in a distorted see-saw-like geometry to one K(2), two equivalent As(2), and one Se(3) atom. In the third Se site, Se(3) is bonded in a 3-coordinate geometry to one K(1), one As(1), and one Se(2) atom. In the fourth Se site, Se(4) is bonded in a 3-coordinate geometry to one K(2), one As(2), and one Se(1) atom. In the fifth Se site, Se(5) is bonded in a distorted single-bond geometry to one As(1) and one O(1) atom. In the sixth Se site, Se(6) is bonded in a distorted single-bond geometry to two equivalent K(2), one As(2), and one O(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one K(2), two equivalent K(1), and one Se(5) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one K(1), two equivalent K(2), and one Se(6) atom. is represented by the CIF card [CIF]
data_KAsSe3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.800
_cell_length_b   10.800
_cell_length_c   11.735
_cell_angle_alpha   89.965
_cell_angle_beta   89.965
_cell_angle_gamma   28.101
_symmetry_Int_Tables_number   1
_cell_volume   644.717
_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  0.534  0.333  0.092  1.0
  K  K1  1  0.680  0.464  0.415  1.0
  K  K2  1  0.464  0.680  0.915  1.0
  K  K3  1  0.333  0.534  0.592  1.0
  As  As4  1  0.837  0.791  0.344  1.0
  As  As5  1  0.209  0.161  0.163  1.0
  As  As6  1  0.161  0.209  0.663  1.0
  As  As7  1  0.791  0.837  0.844  1.0
  Se  Se8  1  0.343  0.293  0.375  1.0
  Se  Se9  1  0.683  0.688  0.125  1.0
  Se  Se10  1  0.688  0.683  0.625  1.0
  Se  Se11  1  0.293  0.343  0.875  1.0
  Se  Se12  1  0.832  0.769  0.137  1.0
  Se  Se13  1  0.234  0.171  0.370  1.0
  Se  Se14  1  0.171  0.234  0.870  1.0
  Se  Se15  1  0.769  0.832  0.637  1.0
  Se  Se16  1  0.924  0.936  0.334  1.0
  Se  Se17  1  0.100  0.034  0.164  1.0
  Se  Se18  1  0.034  0.100  0.664  1.0
  Se  Se19  1  0.936  0.924  0.834  1.0
  O  O20  1  0.281  0.606  0.859  1.0
  O  O21  1  0.606  0.281  0.359  1.0
  O  O22  1  0.190  0.905  0.540  1.0
  O  O23  1  0.905  0.190  0.040  1.0
[/CIF]
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The material described by KAsSe3O crystallizes in the monoclinic Cc space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 3-coordinate geometry to one Se(1), one Se(3), one O(2), and two equivalent O(1) atoms. In the second K site, K(2) is bonded in a 7-coordinate geometry to one Se(2), one Se(4), two equivalent Se(6), one O(1), and two equivalent O(2) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded in a rectangular see-saw-like geometry to one Se(3), one Se(5), and two equivalent Se(1) atoms. In the second As site, As(2) is bonded to one Se(4), one Se(6), and two equivalent Se(2) atoms to form corner-sharing AsSe4 trigonal pyramids. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to one K(1), two equivalent As(1), and one Se(4) atom. In the second Se site, Se(2) is bonded in a distorted see-saw-like geometry to one K(2), two equivalent As(2), and one Se(3) atom. In the third Se site, Se(3) is bonded in a 3-coordinate geometry to one K(1), one As(1), and one Se(2) atom. In the fourth Se site, Se(4) is bonded in a 3-coordinate geometry to one K(2), one As(2), and one Se(1) atom. In the fifth Se site, Se(5) is bonded in a distorted single-bond geometry to one As(1) and one O(1) atom. In the sixth Se site, Se(6) is bonded in a distorted single-bond geometry to two equivalent K(2), one As(2), and one O(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one K(2), two equivalent K(1), and one Se(5) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one K(1), two equivalent K(2), and one Se(6) atom. is represented by the CIF card [CIF]
data_KAsSe3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.800
_cell_length_b   10.800
_cell_length_c   11.735
_cell_angle_alpha   89.965
_cell_angle_beta   89.965
_cell_angle_gamma   28.101
_symmetry_Int_Tables_number   1
_cell_volume   644.717
_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  0.534  0.333  0.092  1.0
  K  K1  1  0.680  0.464  0.415  1.0
  K  K2  1  0.464  0.680  0.915  1.0
  K  K3  1  0.333  0.534  0.592  1.0
  As  As4  1  0.837  0.791  0.344  1.0
  As  As5  1  0.209  0.161  0.163  1.0
  As  As6  1  0.161  0.209  0.663  1.0
  As  As7  1  0.791  0.837  0.844  1.0
  Se  Se8  1  0.343  0.293  0.375  1.0
  Se  Se9  1  0.683  0.688  0.125  1.0
  Se  Se10  1  0.688  0.683  0.625  1.0
  Se  Se11  1  0.293  0.343  0.875  1.0
  Se  Se12  1  0.832  0.769  0.137  1.0
  Se  Se13  1  0.234  0.171  0.370  1.0
  Se  Se14  1  0.171  0.234  0.870  1.0
  Se  Se15  1  0.769  0.832  0.637  1.0
  Se  Se16  1  0.924  0.936  0.334  1.0
  Se  Se17  1  0.100  0.034  0.164  1.0
  Se  Se18  1  0.034  0.100  0.664  1.0
  Se  Se19  1  0.936  0.924  0.834  1.0
  O  O20  1  0.281  0.606  0.859  1.0
  O  O21  1  0.606  0.281  0.359  1.0
  O  O22  1  0.190  0.905  0.540  1.0
  O  O23  1  0.905  0.190  0.040  1.0
[/CIF]
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