The material structure described by BaCO3 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. C(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one C(1) atom. is represented by the CIF card [CIF]
data_BaCO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.359
_cell_length_b   6.416
_cell_length_c   8.980
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   308.792
_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  0.254  0.084  1.0
  Ba  Ba1  1  0.750  0.746  0.916  1.0
  Ba  Ba2  1  0.250  0.754  0.416  1.0
  Ba  Ba3  1  0.750  0.246  0.584  1.0
  C  C4  1  0.250  0.419  0.744  1.0
  C  C5  1  0.750  0.581  0.256  1.0
  C  C6  1  0.250  0.919  0.756  1.0
  C  C7  1  0.750  0.081  0.244  1.0
  O  O8  1  0.459  0.920  0.684  1.0
  O  O9  1  0.959  0.080  0.316  1.0
  O  O10  1  0.041  0.420  0.816  1.0
  O  O11  1  0.541  0.580  0.184  1.0
  O  O12  1  0.750  0.088  0.100  1.0
  O  O13  1  0.250  0.912  0.900  1.0
  O  O14  1  0.750  0.588  0.400  1.0
  O  O15  1  0.250  0.412  0.600  1.0
  O  O16  1  0.541  0.080  0.316  1.0
  O  O17  1  0.041  0.920  0.684  1.0
  O  O18  1  0.959  0.580  0.184  1.0
  O  O19  1  0.459  0.420  0.816  1.0
[/CIF]
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The material structure described by BaCO3 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. C(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one C(1) atom. is represented by the CIF card [CIF]
data_BaCO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.359
_cell_length_b   6.416
_cell_length_c   8.980
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   308.792
_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  0.254  0.084  1.0
  Ba  Ba1  1  0.750  0.746  0.916  1.0
  Ba  Ba2  1  0.250  0.754  0.416  1.0
  Ba  Ba3  1  0.750  0.246  0.584  1.0
  C  C4  1  0.250  0.419  0.744  1.0
  C  C5  1  0.750  0.581  0.256  1.0
  C  C6  1  0.250  0.919  0.756  1.0
  C  C7  1  0.750  0.081  0.244  1.0
  O  O8  1  0.459  0.920  0.684  1.0
  O  O9  1  0.959  0.080  0.316  1.0
  O  O10  1  0.041  0.420  0.816  1.0
  O  O11  1  0.541  0.580  0.184  1.0
  O  O12  1  0.750  0.088  0.100  1.0
  O  O13  1  0.250  0.912  0.900  1.0
  O  O14  1  0.750  0.588  0.400  1.0
  O  O15  1  0.250  0.412  0.600  1.0
  O  O16  1  0.541  0.080  0.316  1.0
  O  O17  1  0.041  0.920  0.684  1.0
  O  O18  1  0.959  0.580  0.184  1.0
  O  O19  1  0.459  0.420  0.816  1.0
[/CIF]
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