The crystal structure described by KBaV2CuO7Cl crystallizes in the orthorhombic Cmm2 space group. K(1) is bonded in a 10-coordinate geometry to one O(1), one O(6), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent Cl(1) atoms. Ba(1) is bonded in a 10-coordinate geometry to one O(2), one O(5), two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent Cl(1) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(5), and two equivalent O(3) atoms to form corner-sharing VO4 tetrahedra. In the second V site, V(2) is bonded to one O(2), one O(6), and two equivalent O(4) atoms to form corner-sharing VO4 tetrahedra. Cu(1) is bonded in a 4-coordinate geometry to two equivalent O(3), two equivalent O(4), and two equivalent Cl(1) atoms. There are six inequivalent O sites. In the first O site, O(5) is bonded in a distorted tetrahedral geometry to two equivalent Ba(1) and two equivalent V(1) atoms. In the second O site, O(6) is bonded in a 4-coordinate geometry to two equivalent K(1) and two equivalent V(2) atoms. In the third O site, O(1) is bonded in a distorted single-bond geometry to one K(1), two equivalent Ba(1), and one V(1) atom. In the fourth O site, O(2) is bonded in a distorted single-bond geometry to two equivalent K(1), one Ba(1), and one V(2) atom. In the fifth O site, O(3) is bonded in a distorted bent 150 degrees geometry to one K(1), one Ba(1), one V(1), and one Cu(1) atom. In the sixth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one K(1), one Ba(1), one V(2), and one Cu(1) atom. Cl(1) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent Ba(1), and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_KBaV2CuClO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.995
_cell_length_b   8.995
_cell_length_c   5.620
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.990
_symmetry_Int_Tables_number   1
_cell_volume   454.659
_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  0.327  0.327  0.833  1.0
  K  K1  1  0.673  0.673  0.833  1.0
  Ba  Ba2  1  0.821  0.179  0.838  1.0
  Ba  Ba3  1  0.179  0.821  0.838  1.0
  V  V4  1  0.133  0.133  0.300  1.0
  V  V5  1  0.867  0.867  0.300  1.0
  V  V6  1  0.631  0.369  0.300  1.0
  V  V7  1  0.369  0.631  0.300  1.0
  Cu  Cu8  1  0.500  0.000  0.224  1.0
  Cu  Cu9  1  0.000  0.500  0.224  1.0
  Cl  Cl10  1  0.500  0.000  0.692  1.0
  Cl  Cl11  1  0.000  0.500  0.692  1.0
  O  O12  1  0.119  0.119  0.602  1.0
  O  O13  1  0.881  0.881  0.602  1.0
  O  O14  1  0.630  0.370  0.601  1.0
  O  O15  1  0.370  0.630  0.601  1.0
  O  O16  1  0.303  0.085  0.186  1.0
  O  O17  1  0.697  0.915  0.186  1.0
  O  O18  1  0.805  0.409  0.182  1.0
  O  O19  1  0.195  0.591  0.182  1.0
  O  O20  1  0.409  0.805  0.182  1.0
  O  O21  1  0.591  0.195  0.182  1.0
  O  O22  1  0.085  0.303  0.186  1.0
  O  O23  1  0.915  0.697  0.186  1.0
  O  O24  1  0.000  0.000  0.158  1.0
  O  O25  1  0.500  0.500  0.172  1.0
[/CIF]
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The crystal structure described by KBaV2CuO7Cl crystallizes in the orthorhombic Cmm2 space group. K(1) is bonded in a 10-coordinate geometry to one O(1), one O(6), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent Cl(1) atoms. Ba(1) is bonded in a 10-coordinate geometry to one O(2), one O(5), two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent Cl(1) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(5), and two equivalent O(3) atoms to form corner-sharing VO4 tetrahedra. In the second V site, V(2) is bonded to one O(2), one O(6), and two equivalent O(4) atoms to form corner-sharing VO4 tetrahedra. Cu(1) is bonded in a 4-coordinate geometry to two equivalent O(3), two equivalent O(4), and two equivalent Cl(1) atoms. There are six inequivalent O sites. In the first O site, O(5) is bonded in a distorted tetrahedral geometry to two equivalent Ba(1) and two equivalent V(1) atoms. In the second O site, O(6) is bonded in a 4-coordinate geometry to two equivalent K(1) and two equivalent V(2) atoms. In the third O site, O(1) is bonded in a distorted single-bond geometry to one K(1), two equivalent Ba(1), and one V(1) atom. In the fourth O site, O(2) is bonded in a distorted single-bond geometry to two equivalent K(1), one Ba(1), and one V(2) atom. In the fifth O site, O(3) is bonded in a distorted bent 150 degrees geometry to one K(1), one Ba(1), one V(1), and one Cu(1) atom. In the sixth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one K(1), one Ba(1), one V(2), and one Cu(1) atom. Cl(1) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent Ba(1), and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_KBaV2CuClO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.995
_cell_length_b   8.995
_cell_length_c   5.620
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.990
_symmetry_Int_Tables_number   1
_cell_volume   454.659
_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  0.327  0.327  0.833  1.0
  K  K1  1  0.673  0.673  0.833  1.0
  Ba  Ba2  1  0.821  0.179  0.838  1.0
  Ba  Ba3  1  0.179  0.821  0.838  1.0
  V  V4  1  0.133  0.133  0.300  1.0
  V  V5  1  0.867  0.867  0.300  1.0
  V  V6  1  0.631  0.369  0.300  1.0
  V  V7  1  0.369  0.631  0.300  1.0
  Cu  Cu8  1  0.500  0.000  0.224  1.0
  Cu  Cu9  1  0.000  0.500  0.224  1.0
  Cl  Cl10  1  0.500  0.000  0.692  1.0
  Cl  Cl11  1  0.000  0.500  0.692  1.0
  O  O12  1  0.119  0.119  0.602  1.0
  O  O13  1  0.881  0.881  0.602  1.0
  O  O14  1  0.630  0.370  0.601  1.0
  O  O15  1  0.370  0.630  0.601  1.0
  O  O16  1  0.303  0.085  0.186  1.0
  O  O17  1  0.697  0.915  0.186  1.0
  O  O18  1  0.805  0.409  0.182  1.0
  O  O19  1  0.195  0.591  0.182  1.0
  O  O20  1  0.409  0.805  0.182  1.0
  O  O21  1  0.591  0.195  0.182  1.0
  O  O22  1  0.085  0.303  0.186  1.0
  O  O23  1  0.915  0.697  0.186  1.0
  O  O24  1  0.000  0.000  0.158  1.0
  O  O25  1  0.500  0.500  0.172  1.0
[/CIF]
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