The material described by K2Cu3(SeO3)4 crystallizes in the triclinic P-1 space group. K(1) is bonded in a 7-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(6) atom. In the second Cu site, Cu(2) is bonded in an octahedral geometry to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one O(2), one O(4), and one O(6) atom. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one O(1), one O(3), and one O(5) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent K(1), one Cu(1), and one Se(2) atom to form distorted edge-sharing OK2CuSe tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Cu(1), one Cu(2), and one Se(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent K(1), one Cu(1), and one Se(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent K(1) and one Se(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one K(1), one Cu(2), and one Se(2) atom. In the sixth O site, O(6) is bonded in a trigonal non-coplanar geometry to one Cu(1), one Cu(2), and one Se(1) atom. is represented by the CIF file [CIF]
data_K2Cu3(SeO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.501
_cell_length_b   7.483
_cell_length_c   8.576
_cell_angle_alpha   96.211
_cell_angle_beta   108.392
_cell_angle_gamma   93.189
_symmetry_Int_Tables_number   1
_cell_volume   331.506
_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
  K  K0  1  0.848  0.416  0.700  1.0
  K  K1  1  0.152  0.584  0.300  1.0
  Cu  Cu2  1  0.599  0.252  0.219  1.0
  Cu  Cu3  1  0.401  0.748  0.781  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Se  Se5  1  0.424  0.185  0.871  1.0
  Se  Se6  1  0.195  0.136  0.413  1.0
  Se  Se7  1  0.805  0.864  0.587  1.0
  Se  Se8  1  0.576  0.815  0.129  1.0
  O  O9  1  0.558  0.723  0.607  1.0
  O  O10  1  0.725  0.238  0.028  1.0
  O  O11  1  0.946  0.273  0.384  1.0
  O  O12  1  0.372  0.369  0.773  1.0
  O  O13  1  0.887  0.029  0.760  1.0
  O  O14  1  0.628  0.631  0.227  1.0
  O  O15  1  0.054  0.727  0.616  1.0
  O  O16  1  0.275  0.762  0.972  1.0
  O  O17  1  0.732  0.790  0.972  1.0
  O  O18  1  0.268  0.210  0.028  1.0
  O  O19  1  0.442  0.277  0.393  1.0
  O  O20  1  0.113  0.971  0.240  1.0
[/CIF]
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The material described by K2Cu3(SeO3)4 crystallizes in the triclinic P-1 space group. K(1) is bonded in a 7-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(6) atom. In the second Cu site, Cu(2) is bonded in an octahedral geometry to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one O(2), one O(4), and one O(6) atom. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one O(1), one O(3), and one O(5) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent K(1), one Cu(1), and one Se(2) atom to form distorted edge-sharing OK2CuSe tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Cu(1), one Cu(2), and one Se(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent K(1), one Cu(1), and one Se(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent K(1) and one Se(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one K(1), one Cu(2), and one Se(2) atom. In the sixth O site, O(6) is bonded in a trigonal non-coplanar geometry to one Cu(1), one Cu(2), and one Se(1) atom. is represented by the CIF file [CIF]
data_K2Cu3(SeO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.501
_cell_length_b   7.483
_cell_length_c   8.576
_cell_angle_alpha   96.211
_cell_angle_beta   108.392
_cell_angle_gamma   93.189
_symmetry_Int_Tables_number   1
_cell_volume   331.506
_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
  K  K0  1  0.848  0.416  0.700  1.0
  K  K1  1  0.152  0.584  0.300  1.0
  Cu  Cu2  1  0.599  0.252  0.219  1.0
  Cu  Cu3  1  0.401  0.748  0.781  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Se  Se5  1  0.424  0.185  0.871  1.0
  Se  Se6  1  0.195  0.136  0.413  1.0
  Se  Se7  1  0.805  0.864  0.587  1.0
  Se  Se8  1  0.576  0.815  0.129  1.0
  O  O9  1  0.558  0.723  0.607  1.0
  O  O10  1  0.725  0.238  0.028  1.0
  O  O11  1  0.946  0.273  0.384  1.0
  O  O12  1  0.372  0.369  0.773  1.0
  O  O13  1  0.887  0.029  0.760  1.0
  O  O14  1  0.628  0.631  0.227  1.0
  O  O15  1  0.054  0.727  0.616  1.0
  O  O16  1  0.275  0.762  0.972  1.0
  O  O17  1  0.732  0.790  0.972  1.0
  O  O18  1  0.268  0.210  0.028  1.0
  O  O19  1  0.442  0.277  0.393  1.0
  O  O20  1  0.113  0.971  0.240  1.0
[/CIF]
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