The crystal structure described by Na2BH4O4Cl crystallizes in the tetragonal P4/nmm space group. Na(1) is bonded to four equivalent O(1) and two equivalent Cl(1) atoms to form NaCl2O4 octahedra that share corners with two equivalent Na(1)Cl2O4 octahedra, corners with four equivalent B(1)O4 tetrahedra, and edges with four equivalent Na(1)Cl2O4 octahedra. The corner-sharing octahedral tilt angles are 48°. B(1) is bonded to four equivalent O(1) atoms to form BO4 tetrahedra that share corners with eight equivalent Na(1)Cl2O4 octahedra. The corner-sharing octahedral tilt angles are 54°. H(1) is bonded in a single-bond geometry to one O(1) atom. O(1) is bonded in a distorted water-like geometry to two equivalent Na(1), one B(1), and one H(1) atom. Cl(1) is bonded to four equivalent Na(1) atoms to form distorted corner-sharing ClNa4 trigonal pyramids. is represented by the CIF card [CIF]
data_Na2BH4ClO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.382
_cell_length_b   7.382
_cell_length_c   4.849
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   264.250
_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
  Na  Na0  1  0.250  0.750  0.500  1.0
  Na  Na1  1  0.250  0.250  0.500  1.0
  Na  Na2  1  0.750  0.750  0.500  1.0
  Na  Na3  1  0.750  0.250  0.500  1.0
  B  B4  1  0.000  0.000  0.000  1.0
  B  B5  1  0.500  0.500  0.000  1.0
  H  H6  1  0.500  0.766  0.936  1.0
  H  H7  1  0.500  0.234  0.936  1.0
  H  H8  1  0.266  0.000  0.936  1.0
  H  H9  1  0.734  0.000  0.936  1.0
  H  H10  1  0.000  0.734  0.064  1.0
  H  H11  1  0.000  0.266  0.064  1.0
  H  H12  1  0.234  0.500  0.064  1.0
  H  H13  1  0.766  0.500  0.064  1.0
  Cl  Cl14  1  0.500  0.000  0.260  1.0
  Cl  Cl15  1  0.000  0.500  0.740  1.0
  O  O16  1  0.500  0.661  0.812  1.0
  O  O17  1  0.500  0.339  0.812  1.0
  O  O18  1  0.161  0.000  0.812  1.0
  O  O19  1  0.839  0.000  0.812  1.0
  O  O20  1  0.000  0.839  0.188  1.0
  O  O21  1  0.000  0.161  0.188  1.0
  O  O22  1  0.339  0.500  0.188  1.0
  O  O23  1  0.661  0.500  0.188  1.0
[/CIF]
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The crystal structure described by Na2BH4O4Cl crystallizes in the tetragonal P4/nmm space group. Na(1) is bonded to four equivalent O(1) and two equivalent Cl(1) atoms to form NaCl2O4 octahedra that share corners with two equivalent Na(1)Cl2O4 octahedra, corners with four equivalent B(1)O4 tetrahedra, and edges with four equivalent Na(1)Cl2O4 octahedra. The corner-sharing octahedral tilt angles are 48°. B(1) is bonded to four equivalent O(1) atoms to form BO4 tetrahedra that share corners with eight equivalent Na(1)Cl2O4 octahedra. The corner-sharing octahedral tilt angles are 54°. H(1) is bonded in a single-bond geometry to one O(1) atom. O(1) is bonded in a distorted water-like geometry to two equivalent Na(1), one B(1), and one H(1) atom. Cl(1) is bonded to four equivalent Na(1) atoms to form distorted corner-sharing ClNa4 trigonal pyramids. is represented by the CIF card [CIF]
data_Na2BH4ClO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.382
_cell_length_b   7.382
_cell_length_c   4.849
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   264.250
_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
  Na  Na0  1  0.250  0.750  0.500  1.0
  Na  Na1  1  0.250  0.250  0.500  1.0
  Na  Na2  1  0.750  0.750  0.500  1.0
  Na  Na3  1  0.750  0.250  0.500  1.0
  B  B4  1  0.000  0.000  0.000  1.0
  B  B5  1  0.500  0.500  0.000  1.0
  H  H6  1  0.500  0.766  0.936  1.0
  H  H7  1  0.500  0.234  0.936  1.0
  H  H8  1  0.266  0.000  0.936  1.0
  H  H9  1  0.734  0.000  0.936  1.0
  H  H10  1  0.000  0.734  0.064  1.0
  H  H11  1  0.000  0.266  0.064  1.0
  H  H12  1  0.234  0.500  0.064  1.0
  H  H13  1  0.766  0.500  0.064  1.0
  Cl  Cl14  1  0.500  0.000  0.260  1.0
  Cl  Cl15  1  0.000  0.500  0.740  1.0
  O  O16  1  0.500  0.661  0.812  1.0
  O  O17  1  0.500  0.339  0.812  1.0
  O  O18  1  0.161  0.000  0.812  1.0
  O  O19  1  0.839  0.000  0.812  1.0
  O  O20  1  0.000  0.839  0.188  1.0
  O  O21  1  0.000  0.161  0.188  1.0
  O  O22  1  0.339  0.500  0.188  1.0
  O  O23  1  0.661  0.500  0.188  1.0
[/CIF]
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