The material described by K2VAgSe4 crystallizes in the triclinic P1 space group. There are four inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to one Se(2), one Se(4), one Se(5), one Se(7), two equivalent Se(1), and two equivalent Se(3) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to one Se(1), one Se(3), one Se(6), one Se(8), two equivalent Se(4), and two equivalent Se(5) atoms. In the third K site, K(3) is bonded in a 6-coordinate geometry to one Se(1), one Se(3), one Se(6), one Se(8), two equivalent Se(2), and two equivalent Se(7) atoms. In the fourth K site, K(4) is bonded in a 7-coordinate geometry to one Se(2), one Se(4), one Se(5), one Se(7), two equivalent Se(6), and two equivalent Se(8) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one Se(2), one Se(6), one Se(7), and one Se(8) atom to form VSe4 tetrahedra that share edges with two equivalent Ag(1)Se4 tetrahedra. In the second V site, V(2) is bonded in a tetrahedral geometry to one Se(1), one Se(3), one Se(4), and one Se(5) atom. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to one Se(2), one Se(6), one Se(7), and one Se(8) atom to form distorted AgSe4 tetrahedra that share edges with two equivalent V(1)Se4 tetrahedra. In the second Ag site, Ag(2) is bonded in a 4-coordinate geometry to one Se(1), one Se(3), one Se(4), and one Se(5) atom. There are eight inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to one K(2), one K(3), two equivalent K(1), one V(2), and one Ag(2) atom. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to one K(1), one K(4), two equivalent K(3), one V(1), and one Ag(1) atom. In the third Se site, Se(3) is bonded in a 6-coordinate geometry to one K(2), one K(3), two equivalent K(1), one V(2), and one Ag(2) atom. In the fourth Se site, Se(4) is bonded in a 6-coordinate geometry to one K(1), one K(4), two equivalent K(2), one V(2), and one Ag(2) atom. In the fifth Se site, Se(5) is bonded in a 6-coordinate geometry to one K(1), one K(4), two equivalent K(2), one V(2), and one Ag(2) atom. In the sixth Se site, Se(6) is bonded in a 6-coordinate geometry to one K(2), one K(3), two equivalent K(4), one V(1), and one Ag(1) atom. In the seventh Se site, Se(7) is bonded in a 6-coordinate geometry to one K(1), one K(4), two equivalent K(3), one V(1), and one Ag(1) atom. In the eighth Se site, Se(8) is bonded in a 6-coordinate geometry to one K(2), one K(3), two equivalent K(4), one V(1), and one Ag(1) atom. is represented by the CIF file [CIF]
data_K2VAgSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.615
_cell_length_b   12.162
_cell_length_c   7.458
_cell_angle_alpha   84.252
_cell_angle_beta   62.722
_cell_angle_gamma   33.025
_symmetry_Int_Tables_number   1
_cell_volume   484.497
_cell_formula_units_Z   2
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  0.188  0.174  0.816  1.0
  K  K1  1  0.826  0.810  0.174  1.0
  K  K2  1  0.061  0.075  0.433  1.0
  K  K3  1  0.423  0.441  0.075  1.0
  V  V4  1  0.002  0.002  0.001  1.0
  V  V5  1  0.255  0.243  0.243  1.0
  Ag  Ag6  1  0.502  0.499  0.505  1.0
  Ag  Ag7  1  0.747  0.752  0.758  1.0
  Se  Se8  1  0.507  0.878  0.194  1.0
  Se  Se9  1  0.364  0.755  0.843  1.0
  Se  Se10  1  0.873  0.507  0.419  1.0
  Se  Se11  1  0.414  0.205  0.875  1.0
  Se  Se12  1  0.202  0.417  0.496  1.0
  Se  Se13  1  0.829  0.055  0.369  1.0
  Se  Se14  1  0.748  0.372  0.048  1.0
  Se  Se15  1  0.054  0.828  0.743  1.0
[/CIF]
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The material described by K2VAgSe4 crystallizes in the triclinic P1 space group. There are four inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to one Se(2), one Se(4), one Se(5), one Se(7), two equivalent Se(1), and two equivalent Se(3) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to one Se(1), one Se(3), one Se(6), one Se(8), two equivalent Se(4), and two equivalent Se(5) atoms. In the third K site, K(3) is bonded in a 6-coordinate geometry to one Se(1), one Se(3), one Se(6), one Se(8), two equivalent Se(2), and two equivalent Se(7) atoms. In the fourth K site, K(4) is bonded in a 7-coordinate geometry to one Se(2), one Se(4), one Se(5), one Se(7), two equivalent Se(6), and two equivalent Se(8) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one Se(2), one Se(6), one Se(7), and one Se(8) atom to form VSe4 tetrahedra that share edges with two equivalent Ag(1)Se4 tetrahedra. In the second V site, V(2) is bonded in a tetrahedral geometry to one Se(1), one Se(3), one Se(4), and one Se(5) atom. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to one Se(2), one Se(6), one Se(7), and one Se(8) atom to form distorted AgSe4 tetrahedra that share edges with two equivalent V(1)Se4 tetrahedra. In the second Ag site, Ag(2) is bonded in a 4-coordinate geometry to one Se(1), one Se(3), one Se(4), and one Se(5) atom. There are eight inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to one K(2), one K(3), two equivalent K(1), one V(2), and one Ag(2) atom. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to one K(1), one K(4), two equivalent K(3), one V(1), and one Ag(1) atom. In the third Se site, Se(3) is bonded in a 6-coordinate geometry to one K(2), one K(3), two equivalent K(1), one V(2), and one Ag(2) atom. In the fourth Se site, Se(4) is bonded in a 6-coordinate geometry to one K(1), one K(4), two equivalent K(2), one V(2), and one Ag(2) atom. In the fifth Se site, Se(5) is bonded in a 6-coordinate geometry to one K(1), one K(4), two equivalent K(2), one V(2), and one Ag(2) atom. In the sixth Se site, Se(6) is bonded in a 6-coordinate geometry to one K(2), one K(3), two equivalent K(4), one V(1), and one Ag(1) atom. In the seventh Se site, Se(7) is bonded in a 6-coordinate geometry to one K(1), one K(4), two equivalent K(3), one V(1), and one Ag(1) atom. In the eighth Se site, Se(8) is bonded in a 6-coordinate geometry to one K(2), one K(3), two equivalent K(4), one V(1), and one Ag(1) atom. is represented by the CIF file [CIF]
data_K2VAgSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.615
_cell_length_b   12.162
_cell_length_c   7.458
_cell_angle_alpha   84.252
_cell_angle_beta   62.722
_cell_angle_gamma   33.025
_symmetry_Int_Tables_number   1
_cell_volume   484.497
_cell_formula_units_Z   2
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  0.188  0.174  0.816  1.0
  K  K1  1  0.826  0.810  0.174  1.0
  K  K2  1  0.061  0.075  0.433  1.0
  K  K3  1  0.423  0.441  0.075  1.0
  V  V4  1  0.002  0.002  0.001  1.0
  V  V5  1  0.255  0.243  0.243  1.0
  Ag  Ag6  1  0.502  0.499  0.505  1.0
  Ag  Ag7  1  0.747  0.752  0.758  1.0
  Se  Se8  1  0.507  0.878  0.194  1.0
  Se  Se9  1  0.364  0.755  0.843  1.0
  Se  Se10  1  0.873  0.507  0.419  1.0
  Se  Se11  1  0.414  0.205  0.875  1.0
  Se  Se12  1  0.202  0.417  0.496  1.0
  Se  Se13  1  0.829  0.055  0.369  1.0
  Se  Se14  1  0.748  0.372  0.048  1.0
  Se  Se15  1  0.054  0.828  0.743  1.0
[/CIF]
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