The crystal structure described by BaTaO2N is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent N(1) and eight equivalent O(1) atoms to form BaN4O8 cuboctahedra that share corners with twelve equivalent Ba(1)N4O8 cuboctahedra, faces with six equivalent Ba(1)N4O8 cuboctahedra, and faces with eight equivalent Ta(1)N2O4 octahedra. Ta(1) is bonded to two equivalent N(1) and four equivalent O(1) atoms to form TaN2O4 octahedra that share corners with six equivalent Ta(1)N2O4 octahedra and faces with eight equivalent Ba(1)N4O8 cuboctahedra. The corner-sharing octahedra are not tilted. N(1) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Ta(1) atoms. O(1) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Ta(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaTaNO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.134
_cell_length_b   4.134
_cell_length_c   4.143
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   70.809
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Ta  Ta1  1  0.500  0.500  0.500  1.0
  N  N2  1  0.500  0.500  0.000  1.0
  O  O3  1  0.500  0.000  0.500  1.0
  O  O4  1  0.000  0.500  0.500  1.0
[/CIF]
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The crystal structure described by BaTaO2N is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent N(1) and eight equivalent O(1) atoms to form BaN4O8 cuboctahedra that share corners with twelve equivalent Ba(1)N4O8 cuboctahedra, faces with six equivalent Ba(1)N4O8 cuboctahedra, and faces with eight equivalent Ta(1)N2O4 octahedra. Ta(1) is bonded to two equivalent N(1) and four equivalent O(1) atoms to form TaN2O4 octahedra that share corners with six equivalent Ta(1)N2O4 octahedra and faces with eight equivalent Ba(1)N4O8 cuboctahedra. The corner-sharing octahedra are not tilted. N(1) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Ta(1) atoms. O(1) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Ta(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaTaNO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.134
_cell_length_b   4.134
_cell_length_c   4.143
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   70.809
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Ta  Ta1  1  0.500  0.500  0.500  1.0
  N  N2  1  0.500  0.500  0.000  1.0
  O  O3  1  0.500  0.000  0.500  1.0
  O  O4  1  0.000  0.500  0.500  1.0
[/CIF]
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