The crystal structure described by K2ZnBr4 crystallizes in the monoclinic P2_1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to one Br(1), two equivalent Br(2), two equivalent Br(3), and two equivalent Br(4) atoms to form distorted KBr7 pentagonal bipyramids that share corners with two equivalent K(1)Br7 pentagonal bipyramids, corners with three equivalent Zn(1)Br4 tetrahedra, edges with two equivalent K(1)Br7 pentagonal bipyramids, and edges with two equivalent Zn(1)Br4 tetrahedra. In the second K site, K(2) is bonded in a 7-coordinate geometry to one Br(2), two equivalent Br(1), two equivalent Br(3), and two equivalent Br(4) atoms. Zn(1) is bonded to one Br(1), one Br(2), one Br(3), and one Br(4) atom to form ZnBr4 tetrahedra that share corners with three equivalent K(1)Br7 pentagonal bipyramids and edges with two equivalent K(1)Br7 pentagonal bipyramids. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a 4-coordinate geometry to one K(1), two equivalent K(2), and one Zn(1) atom. In the second Br site, Br(2) is bonded in a distorted see-saw-like geometry to one K(2), two equivalent K(1), and one Zn(1) atom. In the third Br site, Br(3) is bonded to two equivalent K(1), two equivalent K(2), and one Zn(1) atom to form a mixture of distorted corner, edge, and face-sharing BrK4Zn square pyramids. In the fourth Br site, Br(4) is bonded to two equivalent K(1), two equivalent K(2), and one Zn(1) atom to form a mixture of distorted corner, edge, and face-sharing BrK4Zn square pyramids. is represented by the CIF file [CIF]
data_K2ZnBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.269
_cell_length_b   7.506
_cell_length_c   9.082
_cell_angle_alpha   90.000
_cell_angle_beta   108.688
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   469.416
_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  0.773  0.233  0.572  1.0
  K  K1  1  0.227  0.733  0.428  1.0
  K  K2  1  0.708  0.236  0.047  1.0
  K  K3  1  0.292  0.736  0.953  1.0
  Zn  Zn4  1  0.278  0.260  0.205  1.0
  Zn  Zn5  1  0.722  0.760  0.795  1.0
  Br  Br6  1  0.101  0.280  0.931  1.0
  Br  Br7  1  0.899  0.780  0.069  1.0
  Br  Br8  1  0.075  0.278  0.368  1.0
  Br  Br9  1  0.925  0.778  0.632  1.0
  Br  Br10  1  0.482  0.998  0.260  1.0
  Br  Br11  1  0.518  0.498  0.740  1.0
  Br  Br12  1  0.513  0.500  0.269  1.0
  Br  Br13  1  0.487  1.000  0.731  1.0
[/CIF]
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The crystal structure described by K2ZnBr4 crystallizes in the monoclinic P2_1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to one Br(1), two equivalent Br(2), two equivalent Br(3), and two equivalent Br(4) atoms to form distorted KBr7 pentagonal bipyramids that share corners with two equivalent K(1)Br7 pentagonal bipyramids, corners with three equivalent Zn(1)Br4 tetrahedra, edges with two equivalent K(1)Br7 pentagonal bipyramids, and edges with two equivalent Zn(1)Br4 tetrahedra. In the second K site, K(2) is bonded in a 7-coordinate geometry to one Br(2), two equivalent Br(1), two equivalent Br(3), and two equivalent Br(4) atoms. Zn(1) is bonded to one Br(1), one Br(2), one Br(3), and one Br(4) atom to form ZnBr4 tetrahedra that share corners with three equivalent K(1)Br7 pentagonal bipyramids and edges with two equivalent K(1)Br7 pentagonal bipyramids. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a 4-coordinate geometry to one K(1), two equivalent K(2), and one Zn(1) atom. In the second Br site, Br(2) is bonded in a distorted see-saw-like geometry to one K(2), two equivalent K(1), and one Zn(1) atom. In the third Br site, Br(3) is bonded to two equivalent K(1), two equivalent K(2), and one Zn(1) atom to form a mixture of distorted corner, edge, and face-sharing BrK4Zn square pyramids. In the fourth Br site, Br(4) is bonded to two equivalent K(1), two equivalent K(2), and one Zn(1) atom to form a mixture of distorted corner, edge, and face-sharing BrK4Zn square pyramids. is represented by the CIF file [CIF]
data_K2ZnBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.269
_cell_length_b   7.506
_cell_length_c   9.082
_cell_angle_alpha   90.000
_cell_angle_beta   108.688
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   469.416
_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  0.773  0.233  0.572  1.0
  K  K1  1  0.227  0.733  0.428  1.0
  K  K2  1  0.708  0.236  0.047  1.0
  K  K3  1  0.292  0.736  0.953  1.0
  Zn  Zn4  1  0.278  0.260  0.205  1.0
  Zn  Zn5  1  0.722  0.760  0.795  1.0
  Br  Br6  1  0.101  0.280  0.931  1.0
  Br  Br7  1  0.899  0.780  0.069  1.0
  Br  Br8  1  0.075  0.278  0.368  1.0
  Br  Br9  1  0.925  0.778  0.632  1.0
  Br  Br10  1  0.482  0.998  0.260  1.0
  Br  Br11  1  0.518  0.498  0.740  1.0
  Br  Br12  1  0.513  0.500  0.269  1.0
  Br  Br13  1  0.487  1.000  0.731  1.0
[/CIF]
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