The material described by Ba2Ca(BO3)2 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(2) atoms. Ca(1) is bonded in an octahedral geometry to two equivalent O(1) and four equivalent O(2) atoms. B(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 1-coordinate geometry to three equivalent Ba(1), one Ca(1), and one B(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one Ca(1), and one B(1) atom. is represented by the CIF card [CIF]
data_Ba2Ca(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.579
_cell_length_b   5.579
_cell_length_c   6.655
_cell_angle_alpha   64.422
_cell_angle_beta   64.422
_cell_angle_gamma   58.684
_symmetry_Int_Tables_number   1
_cell_volume   153.757
_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  0.212  0.212  0.315  1.0
  Ba  Ba1  1  0.788  0.788  0.685  1.0
  Ca  Ca2  1  0.000  0.000  0.000  1.0
  B  B3  1  0.563  0.563  0.245  1.0
  B  B4  1  0.437  0.437  0.755  1.0
  O  O5  1  0.722  0.722  0.175  1.0
  O  O6  1  0.737  0.298  0.727  1.0
  O  O7  1  0.702  0.263  0.273  1.0
  O  O8  1  0.278  0.278  0.825  1.0
  O  O9  1  0.298  0.737  0.727  1.0
  O  O10  1  0.263  0.702  0.273  1.0
[/CIF]
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The material described by Ba2Ca(BO3)2 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(2) atoms. Ca(1) is bonded in an octahedral geometry to two equivalent O(1) and four equivalent O(2) atoms. B(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 1-coordinate geometry to three equivalent Ba(1), one Ca(1), and one B(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one Ca(1), and one B(1) atom. is represented by the CIF card [CIF]
data_Ba2Ca(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.579
_cell_length_b   5.579
_cell_length_c   6.655
_cell_angle_alpha   64.422
_cell_angle_beta   64.422
_cell_angle_gamma   58.684
_symmetry_Int_Tables_number   1
_cell_volume   153.757
_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  0.212  0.212  0.315  1.0
  Ba  Ba1  1  0.788  0.788  0.685  1.0
  Ca  Ca2  1  0.000  0.000  0.000  1.0
  B  B3  1  0.563  0.563  0.245  1.0
  B  B4  1  0.437  0.437  0.755  1.0
  O  O5  1  0.722  0.722  0.175  1.0
  O  O6  1  0.737  0.298  0.727  1.0
  O  O7  1  0.702  0.263  0.273  1.0
  O  O8  1  0.278  0.278  0.825  1.0
  O  O9  1  0.298  0.737  0.727  1.0
  O  O10  1  0.263  0.702  0.273  1.0
[/CIF]
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