The material described by BaC2H2O5 crystallizes in the monoclinic C2/m 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. C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. H(1) is bonded in a single-bond geometry to one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 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 two equivalent Ba(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to two equivalent Ba(1) and two equivalent H(1) atoms. is represented by the CIF card [CIF]
data_BaH2C2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.535
_cell_length_b   6.535
_cell_length_c   7.033
_cell_angle_alpha   65.201
_cell_angle_beta   65.201
_cell_angle_gamma   75.618
_symmetry_Int_Tables_number   1
_cell_volume   246.571
_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  0.217  0.217  0.682  1.0
  Ba  Ba1  1  0.783  0.783  0.318  1.0
  H  H2  1  0.349  0.557  0.821  1.0
  H  H3  1  0.557  0.349  0.821  1.0
  H  H4  1  0.651  0.443  0.179  1.0
  H  H5  1  0.443  0.651  0.179  1.0
  C  C6  1  0.959  0.763  0.761  1.0
  C  C7  1  0.763  0.959  0.761  1.0
  C  C8  1  0.041  0.237  0.239  1.0
  C  C9  1  0.237  0.041  0.239  1.0
  O  O10  1  0.080  0.744  0.869  1.0
  O  O11  1  0.744  0.080  0.869  1.0
  O  O12  1  0.920  0.256  0.131  1.0
  O  O13  1  0.256  0.920  0.131  1.0
  O  O14  1  0.980  0.642  0.651  1.0
  O  O15  1  0.642  0.980  0.651  1.0
  O  O16  1  0.020  0.358  0.349  1.0
  O  O17  1  0.358  0.020  0.349  1.0
  O  O18  1  0.477  0.477  0.731  1.0
  O  O19  1  0.523  0.523  0.269  1.0
[/CIF]
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The material described by BaC2H2O5 crystallizes in the monoclinic C2/m 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. C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. H(1) is bonded in a single-bond geometry to one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 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 two equivalent Ba(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to two equivalent Ba(1) and two equivalent H(1) atoms. is represented by the CIF card [CIF]
data_BaH2C2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.535
_cell_length_b   6.535
_cell_length_c   7.033
_cell_angle_alpha   65.201
_cell_angle_beta   65.201
_cell_angle_gamma   75.618
_symmetry_Int_Tables_number   1
_cell_volume   246.571
_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  0.217  0.217  0.682  1.0
  Ba  Ba1  1  0.783  0.783  0.318  1.0
  H  H2  1  0.349  0.557  0.821  1.0
  H  H3  1  0.557  0.349  0.821  1.0
  H  H4  1  0.651  0.443  0.179  1.0
  H  H5  1  0.443  0.651  0.179  1.0
  C  C6  1  0.959  0.763  0.761  1.0
  C  C7  1  0.763  0.959  0.761  1.0
  C  C8  1  0.041  0.237  0.239  1.0
  C  C9  1  0.237  0.041  0.239  1.0
  O  O10  1  0.080  0.744  0.869  1.0
  O  O11  1  0.744  0.080  0.869  1.0
  O  O12  1  0.920  0.256  0.131  1.0
  O  O13  1  0.256  0.920  0.131  1.0
  O  O14  1  0.980  0.642  0.651  1.0
  O  O15  1  0.642  0.980  0.651  1.0
  O  O16  1  0.020  0.358  0.349  1.0
  O  O17  1  0.358  0.020  0.349  1.0
  O  O18  1  0.477  0.477  0.731  1.0
  O  O19  1  0.523  0.523  0.269  1.0
[/CIF]
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