The structure described by BaCOO3 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 12-coordinate geometry to three equivalent O(1), three equivalent O(3), and six equivalent O(2) atoms. C(1) is bonded in a tetrahedral geometry to one O(1), one O(3), and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to three equivalent Ba(1) and one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to three equivalent Ba(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one C(1) atom. is represented by the CIF file [CIF]
data_BaCO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.417
_cell_length_b   7.142
_cell_length_c   8.830
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   341.595
_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  0.250  0.658  0.186  1.0
  Ba  Ba1  1  0.750  0.342  0.814  1.0
  Ba  Ba2  1  0.750  0.158  0.314  1.0
  Ba  Ba3  1  0.250  0.842  0.686  1.0
  C  C4  1  0.250  0.202  0.060  1.0
  C  C5  1  0.750  0.798  0.940  1.0
  C  C6  1  0.750  0.702  0.440  1.0
  C  C7  1  0.250  0.298  0.560  1.0
  O  O8  1  0.250  0.372  0.416  1.0
  O  O9  1  0.750  0.628  0.584  1.0
  O  O10  1  0.750  0.872  0.084  1.0
  O  O11  1  0.250  0.128  0.916  1.0
  O  O12  1  0.039  0.308  0.080  1.0
  O  O13  1  0.961  0.692  0.920  1.0
  O  O14  1  0.961  0.808  0.420  1.0
  O  O15  1  0.539  0.692  0.920  1.0
  O  O16  1  0.039  0.192  0.580  1.0
  O  O17  1  0.461  0.308  0.080  1.0
  O  O18  1  0.461  0.192  0.580  1.0
  O  O19  1  0.539  0.808  0.420  1.0
  O  O20  1  0.250  0.055  0.162  1.0
  O  O21  1  0.750  0.945  0.838  1.0
  O  O22  1  0.750  0.555  0.338  1.0
  O  O23  1  0.250  0.445  0.662  1.0
[/CIF]
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The structure described by BaCOO3 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 12-coordinate geometry to three equivalent O(1), three equivalent O(3), and six equivalent O(2) atoms. C(1) is bonded in a tetrahedral geometry to one O(1), one O(3), and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to three equivalent Ba(1) and one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to three equivalent Ba(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one C(1) atom. is represented by the CIF file [CIF]
data_BaCO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.417
_cell_length_b   7.142
_cell_length_c   8.830
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   341.595
_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  0.250  0.658  0.186  1.0
  Ba  Ba1  1  0.750  0.342  0.814  1.0
  Ba  Ba2  1  0.750  0.158  0.314  1.0
  Ba  Ba3  1  0.250  0.842  0.686  1.0
  C  C4  1  0.250  0.202  0.060  1.0
  C  C5  1  0.750  0.798  0.940  1.0
  C  C6  1  0.750  0.702  0.440  1.0
  C  C7  1  0.250  0.298  0.560  1.0
  O  O8  1  0.250  0.372  0.416  1.0
  O  O9  1  0.750  0.628  0.584  1.0
  O  O10  1  0.750  0.872  0.084  1.0
  O  O11  1  0.250  0.128  0.916  1.0
  O  O12  1  0.039  0.308  0.080  1.0
  O  O13  1  0.961  0.692  0.920  1.0
  O  O14  1  0.961  0.808  0.420  1.0
  O  O15  1  0.539  0.692  0.920  1.0
  O  O16  1  0.039  0.192  0.580  1.0
  O  O17  1  0.461  0.308  0.080  1.0
  O  O18  1  0.461  0.192  0.580  1.0
  O  O19  1  0.539  0.808  0.420  1.0
  O  O20  1  0.250  0.055  0.162  1.0
  O  O21  1  0.750  0.945  0.838  1.0
  O  O22  1  0.750  0.555  0.338  1.0
  O  O23  1  0.250  0.445  0.662  1.0
[/CIF]
.