The compound described by BaMoO2 crystallizes in the tetragonal I4_1/amd space group. Ba(1) is bonded to six equivalent O(1) atoms to form edge-sharing BaO6 octahedra. Mo(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded to three equivalent Ba(1) and two equivalent Mo(1) atoms to form a mixture of corner and edge-sharing OBa3Mo2 square pyramids. is represented by the CIF card [CIF]
data_BaMoO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.021
_cell_length_b   8.021
_cell_length_c   8.021
_cell_angle_alpha   129.368
_cell_angle_beta   129.368
_cell_angle_gamma   74.419
_symmetry_Int_Tables_number   1
_cell_volume   300.557
_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
  Ba  Ba0  1  0.875  0.625  0.250  1.0
  Ba  Ba1  1  0.375  0.625  0.750  1.0
  Ba  Ba2  1  0.375  0.625  0.250  1.0
  Ba  Ba3  1  0.375  0.125  0.750  1.0
  Mo  Mo4  1  0.375  0.125  0.250  1.0
  Mo  Mo5  1  0.875  0.125  0.750  1.0
  Mo  Mo6  1  0.875  0.125  0.250  1.0
  Mo  Mo7  1  0.875  0.625  0.750  1.0
  O  O8  1  0.159  0.362  0.203  1.0
  O  O9  1  0.159  0.955  0.797  1.0
  O  O10  1  0.112  0.409  0.703  1.0
  O  O11  1  0.591  0.888  0.297  1.0
  O  O12  1  0.705  0.409  0.297  1.0
  O  O13  1  0.591  0.295  0.703  1.0
  O  O14  1  0.638  0.841  0.797  1.0
  O  O15  1  0.045  0.841  0.203  1.0
[/CIF]
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The compound described by BaMoO2 crystallizes in the tetragonal I4_1/amd space group. Ba(1) is bonded to six equivalent O(1) atoms to form edge-sharing BaO6 octahedra. Mo(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded to three equivalent Ba(1) and two equivalent Mo(1) atoms to form a mixture of corner and edge-sharing OBa3Mo2 square pyramids. is represented by the CIF card [CIF]
data_BaMoO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.021
_cell_length_b   8.021
_cell_length_c   8.021
_cell_angle_alpha   129.368
_cell_angle_beta   129.368
_cell_angle_gamma   74.419
_symmetry_Int_Tables_number   1
_cell_volume   300.557
_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
  Ba  Ba0  1  0.875  0.625  0.250  1.0
  Ba  Ba1  1  0.375  0.625  0.750  1.0
  Ba  Ba2  1  0.375  0.625  0.250  1.0
  Ba  Ba3  1  0.375  0.125  0.750  1.0
  Mo  Mo4  1  0.375  0.125  0.250  1.0
  Mo  Mo5  1  0.875  0.125  0.750  1.0
  Mo  Mo6  1  0.875  0.125  0.250  1.0
  Mo  Mo7  1  0.875  0.625  0.750  1.0
  O  O8  1  0.159  0.362  0.203  1.0
  O  O9  1  0.159  0.955  0.797  1.0
  O  O10  1  0.112  0.409  0.703  1.0
  O  O11  1  0.591  0.888  0.297  1.0
  O  O12  1  0.705  0.409  0.297  1.0
  O  O13  1  0.591  0.295  0.703  1.0
  O  O14  1  0.638  0.841  0.797  1.0
  O  O15  1  0.045  0.841  0.203  1.0
[/CIF]
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