The crystal structure described by KBaVO4 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 1-coordinate geometry to one O(3) atom. Ba(1) is bonded in a 9-coordinate geometry to two equivalent O(2), three equivalent O(3), and four equivalent O(1) atoms. V(1) is bonded in a tetrahedral geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one V(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one V(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one K(1), three equivalent Ba(1), and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KBaVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.025
_cell_length_b   7.887
_cell_length_c   10.575
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   502.561
_cell_formula_units_Z   4
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  0.250  0.836  0.427  1.0
  K  K1  1  0.750  0.164  0.573  1.0
  K  K2  1  0.250  0.336  0.073  1.0
  K  K3  1  0.750  0.664  0.927  1.0
  Ba  Ba4  1  0.250  0.502  0.696  1.0
  Ba  Ba5  1  0.750  0.498  0.304  1.0
  Ba  Ba6  1  0.250  0.002  0.804  1.0
  Ba  Ba7  1  0.750  0.998  0.196  1.0
  V  V8  1  0.250  0.272  0.417  1.0
  V  V9  1  0.750  0.728  0.583  1.0
  V  V10  1  0.250  0.772  0.083  1.0
  V  V11  1  0.750  0.228  0.917  1.0
  O  O12  1  0.511  0.793  0.663  1.0
  O  O13  1  0.011  0.207  0.337  1.0
  O  O14  1  0.989  0.293  0.837  1.0
  O  O15  1  0.489  0.707  0.163  1.0
  O  O16  1  0.489  0.207  0.337  1.0
  O  O17  1  0.989  0.793  0.663  1.0
  O  O18  1  0.011  0.707  0.163  1.0
  O  O19  1  0.511  0.293  0.837  1.0
  O  O20  1  0.250  0.189  0.570  1.0
  O  O21  1  0.750  0.811  0.430  1.0
  O  O22  1  0.250  0.689  0.930  1.0
  O  O23  1  0.750  0.311  0.070  1.0
  O  O24  1  0.750  0.008  0.928  1.0
  O  O25  1  0.250  0.992  0.072  1.0
  O  O26  1  0.750  0.508  0.572  1.0
  O  O27  1  0.250  0.492  0.428  1.0
[/CIF]
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The crystal structure described by KBaVO4 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 1-coordinate geometry to one O(3) atom. Ba(1) is bonded in a 9-coordinate geometry to two equivalent O(2), three equivalent O(3), and four equivalent O(1) atoms. V(1) is bonded in a tetrahedral geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one V(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one V(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one K(1), three equivalent Ba(1), and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KBaVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.025
_cell_length_b   7.887
_cell_length_c   10.575
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   502.561
_cell_formula_units_Z   4
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  0.250  0.836  0.427  1.0
  K  K1  1  0.750  0.164  0.573  1.0
  K  K2  1  0.250  0.336  0.073  1.0
  K  K3  1  0.750  0.664  0.927  1.0
  Ba  Ba4  1  0.250  0.502  0.696  1.0
  Ba  Ba5  1  0.750  0.498  0.304  1.0
  Ba  Ba6  1  0.250  0.002  0.804  1.0
  Ba  Ba7  1  0.750  0.998  0.196  1.0
  V  V8  1  0.250  0.272  0.417  1.0
  V  V9  1  0.750  0.728  0.583  1.0
  V  V10  1  0.250  0.772  0.083  1.0
  V  V11  1  0.750  0.228  0.917  1.0
  O  O12  1  0.511  0.793  0.663  1.0
  O  O13  1  0.011  0.207  0.337  1.0
  O  O14  1  0.989  0.293  0.837  1.0
  O  O15  1  0.489  0.707  0.163  1.0
  O  O16  1  0.489  0.207  0.337  1.0
  O  O17  1  0.989  0.793  0.663  1.0
  O  O18  1  0.011  0.707  0.163  1.0
  O  O19  1  0.511  0.293  0.837  1.0
  O  O20  1  0.250  0.189  0.570  1.0
  O  O21  1  0.750  0.811  0.430  1.0
  O  O22  1  0.250  0.689  0.930  1.0
  O  O23  1  0.750  0.311  0.070  1.0
  O  O24  1  0.750  0.008  0.928  1.0
  O  O25  1  0.250  0.992  0.072  1.0
  O  O26  1  0.750  0.508  0.572  1.0
  O  O27  1  0.250  0.492  0.428  1.0
[/CIF]
.