The material structure described by KLaV4O12 crystallizes in the orthorhombic Amm2 space group. K(1) is bonded in a 10-coordinate geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(5) atoms. La(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(4), and four equivalent O(1) atoms. V(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form distorted corner-sharing VO5 trigonal bipyramids. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one K(1), one La(1), and one V(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one La(1) and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one K(1) and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one La(1) and two equivalent V(1) atoms. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent K(1) and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_KLaV4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.984
_cell_length_b   5.984
_cell_length_c   7.288
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   75.257
_symmetry_Int_Tables_number   1
_cell_volume   252.390
_cell_formula_units_Z   1
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  0.029  0.029  0.500  1.0
  La  La1  1  0.550  0.550  0.000  1.0
  V  V2  1  0.536  0.038  0.751  1.0
  V  V3  1  0.536  0.038  0.249  1.0
  V  V4  1  0.038  0.536  0.249  1.0
  V  V5  1  0.038  0.536  0.751  1.0
  O  O6  1  0.718  0.207  0.772  1.0
  O  O7  1  0.207  0.718  0.772  1.0
  O  O8  1  0.207  0.718  0.228  1.0
  O  O9  1  0.718  0.207  0.228  1.0
  O  O10  1  0.726  0.726  0.750  1.0
  O  O11  1  0.256  0.256  0.763  1.0
  O  O12  1  0.256  0.256  0.237  1.0
  O  O13  1  0.726  0.726  0.250  1.0
  O  O14  1  0.484  0.966  0.000  1.0
  O  O15  1  0.502  0.010  0.500  1.0
  O  O16  1  0.966  0.484  0.000  1.0
  O  O17  1  0.010  0.502  0.500  1.0
[/CIF]
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The material structure described by KLaV4O12 crystallizes in the orthorhombic Amm2 space group. K(1) is bonded in a 10-coordinate geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(5) atoms. La(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(4), and four equivalent O(1) atoms. V(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form distorted corner-sharing VO5 trigonal bipyramids. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one K(1), one La(1), and one V(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one La(1) and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one K(1) and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one La(1) and two equivalent V(1) atoms. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent K(1) and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_KLaV4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.984
_cell_length_b   5.984
_cell_length_c   7.288
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   75.257
_symmetry_Int_Tables_number   1
_cell_volume   252.390
_cell_formula_units_Z   1
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  0.029  0.029  0.500  1.0
  La  La1  1  0.550  0.550  0.000  1.0
  V  V2  1  0.536  0.038  0.751  1.0
  V  V3  1  0.536  0.038  0.249  1.0
  V  V4  1  0.038  0.536  0.249  1.0
  V  V5  1  0.038  0.536  0.751  1.0
  O  O6  1  0.718  0.207  0.772  1.0
  O  O7  1  0.207  0.718  0.772  1.0
  O  O8  1  0.207  0.718  0.228  1.0
  O  O9  1  0.718  0.207  0.228  1.0
  O  O10  1  0.726  0.726  0.750  1.0
  O  O11  1  0.256  0.256  0.763  1.0
  O  O12  1  0.256  0.256  0.237  1.0
  O  O13  1  0.726  0.726  0.250  1.0
  O  O14  1  0.484  0.966  0.000  1.0
  O  O15  1  0.502  0.010  0.500  1.0
  O  O16  1  0.966  0.484  0.000  1.0
  O  O17  1  0.010  0.502  0.500  1.0
[/CIF]
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