The material structure described by KBa2V2O7Cl crystallizes in the hexagonal P6_3mc space group. K(1) is bonded in a 10-coordinate geometry to three equivalent O(2), six equivalent O(3), and one Cl(1) atom. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(1), three equivalent O(2), three equivalent O(3), and three equivalent Cl(1) atoms to form distorted BaCl3O9 cuboctahedra that share edges with six equivalent Ba(1)Cl3O9 cuboctahedra, edges with three equivalent V(1)O4 tetrahedra, and edges with three equivalent V(2)O4 tetrahedra. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to three equivalent O(3), six equivalent O(2), and one Cl(1) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1) and three equivalent O(2) atoms to form VO4 tetrahedra that share  a cornercorner with one V(2)O4 tetrahedra and edges with three equivalent Ba(1)Cl3O9 cuboctahedra. In the second V site, V(2) is bonded to one O(1) and three equivalent O(3) atoms to form VO4 tetrahedra that share  a cornercorner with one V(1)O4 tetrahedra and edges with three equivalent Ba(1)Cl3O9 cuboctahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to three equivalent Ba(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one K(1), one Ba(1), two equivalent Ba(2), and one V(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent K(1), one Ba(1), one Ba(2), and one V(2) atom. Cl(1) is bonded to one K(1), one Ba(2), and three equivalent Ba(1) atoms to form corner-sharing ClKBa4 trigonal bipyramids. is represented by the CIF card [CIF]
data_KBa2V2ClO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.894
_cell_length_b   5.894
_cell_length_c   15.274
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   459.470
_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  0.333  0.667  0.952  1.0
  K  K1  1  0.667  0.333  0.452  1.0
  Ba  Ba2  1  0.333  0.667  0.252  1.0
  Ba  Ba3  1  0.667  0.333  0.752  1.0
  Ba  Ba4  1  0.667  0.333  0.043  1.0
  Ba  Ba5  1  0.333  0.667  0.543  1.0
  V  V6  1  0.000  0.000  0.632  1.0
  V  V7  1  0.000  0.000  0.370  1.0
  V  V8  1  0.000  0.000  0.132  1.0
  V  V9  1  0.000  0.000  0.870  1.0
  Cl  Cl10  1  0.333  0.667  0.749  1.0
  Cl  Cl11  1  0.667  0.333  0.249  1.0
  O  O12  1  0.000  0.000  0.751  1.0
  O  O13  1  0.000  0.000  0.251  1.0
  O  O14  1  0.840  0.680  0.597  1.0
  O  O15  1  0.840  0.160  0.597  1.0
  O  O16  1  0.320  0.160  0.597  1.0
  O  O17  1  0.161  0.321  0.404  1.0
  O  O18  1  0.161  0.839  0.404  1.0
  O  O19  1  0.679  0.839  0.404  1.0
  O  O20  1  0.160  0.320  0.097  1.0
  O  O21  1  0.160  0.840  0.097  1.0
  O  O22  1  0.680  0.840  0.097  1.0
  O  O23  1  0.839  0.679  0.904  1.0
  O  O24  1  0.839  0.161  0.904  1.0
  O  O25  1  0.321  0.161  0.904  1.0
[/CIF]
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The material structure described by KBa2V2O7Cl crystallizes in the hexagonal P6_3mc space group. K(1) is bonded in a 10-coordinate geometry to three equivalent O(2), six equivalent O(3), and one Cl(1) atom. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(1), three equivalent O(2), three equivalent O(3), and three equivalent Cl(1) atoms to form distorted BaCl3O9 cuboctahedra that share edges with six equivalent Ba(1)Cl3O9 cuboctahedra, edges with three equivalent V(1)O4 tetrahedra, and edges with three equivalent V(2)O4 tetrahedra. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to three equivalent O(3), six equivalent O(2), and one Cl(1) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1) and three equivalent O(2) atoms to form VO4 tetrahedra that share  a cornercorner with one V(2)O4 tetrahedra and edges with three equivalent Ba(1)Cl3O9 cuboctahedra. In the second V site, V(2) is bonded to one O(1) and three equivalent O(3) atoms to form VO4 tetrahedra that share  a cornercorner with one V(1)O4 tetrahedra and edges with three equivalent Ba(1)Cl3O9 cuboctahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to three equivalent Ba(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one K(1), one Ba(1), two equivalent Ba(2), and one V(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent K(1), one Ba(1), one Ba(2), and one V(2) atom. Cl(1) is bonded to one K(1), one Ba(2), and three equivalent Ba(1) atoms to form corner-sharing ClKBa4 trigonal bipyramids. is represented by the CIF card [CIF]
data_KBa2V2ClO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.894
_cell_length_b   5.894
_cell_length_c   15.274
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   459.470
_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  0.333  0.667  0.952  1.0
  K  K1  1  0.667  0.333  0.452  1.0
  Ba  Ba2  1  0.333  0.667  0.252  1.0
  Ba  Ba3  1  0.667  0.333  0.752  1.0
  Ba  Ba4  1  0.667  0.333  0.043  1.0
  Ba  Ba5  1  0.333  0.667  0.543  1.0
  V  V6  1  0.000  0.000  0.632  1.0
  V  V7  1  0.000  0.000  0.370  1.0
  V  V8  1  0.000  0.000  0.132  1.0
  V  V9  1  0.000  0.000  0.870  1.0
  Cl  Cl10  1  0.333  0.667  0.749  1.0
  Cl  Cl11  1  0.667  0.333  0.249  1.0
  O  O12  1  0.000  0.000  0.751  1.0
  O  O13  1  0.000  0.000  0.251  1.0
  O  O14  1  0.840  0.680  0.597  1.0
  O  O15  1  0.840  0.160  0.597  1.0
  O  O16  1  0.320  0.160  0.597  1.0
  O  O17  1  0.161  0.321  0.404  1.0
  O  O18  1  0.161  0.839  0.404  1.0
  O  O19  1  0.679  0.839  0.404  1.0
  O  O20  1  0.160  0.320  0.097  1.0
  O  O21  1  0.160  0.840  0.097  1.0
  O  O22  1  0.680  0.840  0.097  1.0
  O  O23  1  0.839  0.679  0.904  1.0
  O  O24  1  0.839  0.161  0.904  1.0
  O  O25  1  0.321  0.161  0.904  1.0
[/CIF]
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