The material structure described by KLaMoO5 crystallizes in the tetragonal P4/nmm space group. K(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. There are two inequivalent La sites. In the first La site, La(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. In the second La site, La(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. Mo(1) is bonded in a distorted trigonal bipyramidal geometry to one O(1) and four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to four equivalent K(1) and one Mo(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to two La(1,1) and one Mo(1) atom. is represented by the CIF file [CIF]
data_KLaMoO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.868
_cell_length_b   5.868
_cell_length_c   8.158
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   280.937
_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  0.500  0.500  0.000  1.0
  K  K1  1  0.000  0.000  0.000  1.0
  La  La2  1  0.000  0.000  0.500  1.0
  La  La3  1  0.500  0.500  0.500  1.0
  Mo  Mo4  1  0.000  0.500  0.741  1.0
  Mo  Mo5  1  0.500  0.000  0.259  1.0
  O  O6  1  0.000  0.500  0.960  1.0
  O  O7  1  0.500  0.000  0.040  1.0
  O  O8  1  0.780  0.720  0.673  1.0
  O  O9  1  0.220  0.280  0.673  1.0
  O  O10  1  0.720  0.780  0.327  1.0
  O  O11  1  0.220  0.720  0.673  1.0
  O  O12  1  0.780  0.280  0.673  1.0
  O  O13  1  0.720  0.220  0.327  1.0
  O  O14  1  0.280  0.220  0.327  1.0
  O  O15  1  0.280  0.780  0.327  1.0
[/CIF]
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The material structure described by KLaMoO5 crystallizes in the tetragonal P4/nmm space group. K(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. There are two inequivalent La sites. In the first La site, La(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. In the second La site, La(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. Mo(1) is bonded in a distorted trigonal bipyramidal geometry to one O(1) and four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to four equivalent K(1) and one Mo(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to two La(1,1) and one Mo(1) atom. is represented by the CIF file [CIF]
data_KLaMoO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.868
_cell_length_b   5.868
_cell_length_c   8.158
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   280.937
_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  0.500  0.500  0.000  1.0
  K  K1  1  0.000  0.000  0.000  1.0
  La  La2  1  0.000  0.000  0.500  1.0
  La  La3  1  0.500  0.500  0.500  1.0
  Mo  Mo4  1  0.000  0.500  0.741  1.0
  Mo  Mo5  1  0.500  0.000  0.259  1.0
  O  O6  1  0.000  0.500  0.960  1.0
  O  O7  1  0.500  0.000  0.040  1.0
  O  O8  1  0.780  0.720  0.673  1.0
  O  O9  1  0.220  0.280  0.673  1.0
  O  O10  1  0.720  0.780  0.327  1.0
  O  O11  1  0.220  0.720  0.673  1.0
  O  O12  1  0.780  0.280  0.673  1.0
  O  O13  1  0.720  0.220  0.327  1.0
  O  O14  1  0.280  0.220  0.327  1.0
  O  O15  1  0.280  0.780  0.327  1.0
[/CIF]
.