The material described by BaCO3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to eight equivalent O(1) atoms to form edge-sharing BaO8 hexagonal bipyramids. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to four equivalent O(1) and six equivalent O(2) 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 one Ba(2), two 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(2) and one C(1) atom. is represented by the CIF file [CIF]
data_BaCO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.622
_cell_length_b   4.622
_cell_length_c   9.061
_cell_angle_alpha   70.804
_cell_angle_beta   70.804
_cell_angle_gamma   71.023
_symmetry_Int_Tables_number   1
_cell_volume   167.439
_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
  Ba  Ba0  1  0.500  0.500  0.000  1.0
  Ba  Ba1  1  0.000  0.000  0.500  1.0
  C  C2  1  0.706  0.706  0.266  1.0
  C  C3  1  0.294  0.294  0.734  1.0
  O  O4  1  0.509  0.089  0.805  1.0
  O  O5  1  0.089  0.509  0.805  1.0
  O  O6  1  0.290  0.290  0.593  1.0
  O  O7  1  0.911  0.491  0.195  1.0
  O  O8  1  0.491  0.911  0.195  1.0
  O  O9  1  0.710  0.710  0.407  1.0
[/CIF]
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The material described by BaCO3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to eight equivalent O(1) atoms to form edge-sharing BaO8 hexagonal bipyramids. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to four equivalent O(1) and six equivalent O(2) 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 one Ba(2), two 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(2) and one C(1) atom. is represented by the CIF file [CIF]
data_BaCO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.622
_cell_length_b   4.622
_cell_length_c   9.061
_cell_angle_alpha   70.804
_cell_angle_beta   70.804
_cell_angle_gamma   71.023
_symmetry_Int_Tables_number   1
_cell_volume   167.439
_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
  Ba  Ba0  1  0.500  0.500  0.000  1.0
  Ba  Ba1  1  0.000  0.000  0.500  1.0
  C  C2  1  0.706  0.706  0.266  1.0
  C  C3  1  0.294  0.294  0.734  1.0
  O  O4  1  0.509  0.089  0.805  1.0
  O  O5  1  0.089  0.509  0.805  1.0
  O  O6  1  0.290  0.290  0.593  1.0
  O  O7  1  0.911  0.491  0.195  1.0
  O  O8  1  0.491  0.911  0.195  1.0
  O  O9  1  0.710  0.710  0.407  1.0
[/CIF]
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