The crystal structure described by BaCa(CO3)2 crystallizes in the trigonal P321 space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(2) atoms. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to three equivalent O(3) atoms. In the second C site, C(2) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. In the third C site, C(3) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to two equivalent Ba(1), one Ca(1), and one C(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one Ca(1), and one C(3) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ca(1), and one C(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCa(CO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.788
_cell_length_b   8.788
_cell_length_c   6.243
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   417.600
_cell_formula_units_Z   3
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  0.687  0.000  1.0
  Ba  Ba1  1  0.687  0.000  0.000  1.0
  Ba  Ba2  1  0.313  0.313  0.000  1.0
  Ca  Ca3  1  0.360  0.000  0.500  1.0
  Ca  Ca4  1  0.640  0.640  0.500  1.0
  Ca  Ca5  1  0.000  0.360  0.500  1.0
  C  C6  1  0.667  0.333  0.646  1.0
  C  C7  1  0.000  0.000  0.265  1.0
  C  C8  1  0.000  0.000  0.735  1.0
  C  C9  1  0.667  0.333  0.184  1.0
  C  C10  1  0.333  0.667  0.816  1.0
  C  C11  1  0.333  0.667  0.354  1.0
  O  O12  1  0.002  0.149  0.742  1.0
  O  O13  1  0.998  0.147  0.258  1.0
  O  O14  1  0.820  0.345  0.181  1.0
  O  O15  1  0.190  0.676  0.358  1.0
  O  O16  1  0.851  0.853  0.742  1.0
  O  O17  1  0.149  0.002  0.258  1.0
  O  O18  1  0.810  0.486  0.642  1.0
  O  O19  1  0.475  0.655  0.819  1.0
  O  O20  1  0.853  0.851  0.258  1.0
  O  O21  1  0.655  0.475  0.181  1.0
  O  O22  1  0.324  0.514  0.358  1.0
  O  O23  1  0.676  0.190  0.642  1.0
  O  O24  1  0.345  0.820  0.819  1.0
  O  O25  1  0.180  0.525  0.819  1.0
  O  O26  1  0.147  0.998  0.742  1.0
  O  O27  1  0.514  0.324  0.642  1.0
  O  O28  1  0.525  0.180  0.181  1.0
  O  O29  1  0.486  0.810  0.358  1.0
[/CIF]
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The crystal structure described by BaCa(CO3)2 crystallizes in the trigonal P321 space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(2) atoms. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to three equivalent O(3) atoms. In the second C site, C(2) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. In the third C site, C(3) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to two equivalent Ba(1), one Ca(1), and one C(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one Ca(1), and one C(3) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ca(1), and one C(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCa(CO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.788
_cell_length_b   8.788
_cell_length_c   6.243
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   417.600
_cell_formula_units_Z   3
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  0.687  0.000  1.0
  Ba  Ba1  1  0.687  0.000  0.000  1.0
  Ba  Ba2  1  0.313  0.313  0.000  1.0
  Ca  Ca3  1  0.360  0.000  0.500  1.0
  Ca  Ca4  1  0.640  0.640  0.500  1.0
  Ca  Ca5  1  0.000  0.360  0.500  1.0
  C  C6  1  0.667  0.333  0.646  1.0
  C  C7  1  0.000  0.000  0.265  1.0
  C  C8  1  0.000  0.000  0.735  1.0
  C  C9  1  0.667  0.333  0.184  1.0
  C  C10  1  0.333  0.667  0.816  1.0
  C  C11  1  0.333  0.667  0.354  1.0
  O  O12  1  0.002  0.149  0.742  1.0
  O  O13  1  0.998  0.147  0.258  1.0
  O  O14  1  0.820  0.345  0.181  1.0
  O  O15  1  0.190  0.676  0.358  1.0
  O  O16  1  0.851  0.853  0.742  1.0
  O  O17  1  0.149  0.002  0.258  1.0
  O  O18  1  0.810  0.486  0.642  1.0
  O  O19  1  0.475  0.655  0.819  1.0
  O  O20  1  0.853  0.851  0.258  1.0
  O  O21  1  0.655  0.475  0.181  1.0
  O  O22  1  0.324  0.514  0.358  1.0
  O  O23  1  0.676  0.190  0.642  1.0
  O  O24  1  0.345  0.820  0.819  1.0
  O  O25  1  0.180  0.525  0.819  1.0
  O  O26  1  0.147  0.998  0.742  1.0
  O  O27  1  0.514  0.324  0.642  1.0
  O  O28  1  0.525  0.180  0.181  1.0
  O  O29  1  0.486  0.810  0.358  1.0
[/CIF]
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