The material structure described by BaCO3 crystallizes in the orthorhombic Pnn2 space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. C(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to 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(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   4.187
_cell_length_b   5.016
_cell_length_c   5.016
_cell_angle_alpha   66.037
_cell_angle_beta   65.331
_cell_angle_gamma   65.331
_symmetry_Int_Tables_number   1
_cell_volume   83.478
_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  1.000  0.550  0.450  1.0
  C  C1  1  0.500  0.989  0.011  1.0
  O  O2  1  0.500  0.226  0.774  1.0
  O  O3  1  0.652  0.711  0.984  1.0
  O  O4  1  0.348  0.016  0.289  1.0
[/CIF]
.
The material structure described by BaCO3 crystallizes in the orthorhombic Pnn2 space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. C(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to 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(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   4.187
_cell_length_b   5.016
_cell_length_c   5.016
_cell_angle_alpha   66.037
_cell_angle_beta   65.331
_cell_angle_gamma   65.331
_symmetry_Int_Tables_number   1
_cell_volume   83.478
_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  1.000  0.550  0.450  1.0
  C  C1  1  0.500  0.989  0.011  1.0
  O  O2  1  0.500  0.226  0.774  1.0
  O  O3  1  0.652  0.711  0.984  1.0
  O  O4  1  0.348  0.016  0.289  1.0
[/CIF]
.