data_Na2BH4ClO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.98
_cell_length_b   6.98
_cell_length_c   4.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2BH4ClO4
_chemical_formula_sum   'Na4 B2 H8 Cl2 O8'
_cell_volume   228.3
_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  Na12  1  0.75  0.24  0.34  1.0
  Na  Na13  1  0.24  0.75  0.34  1.0
  Na  Na14  1  0.24  0.24  0.34  1.0
  Na  Na15  1  0.75  0.75  0.34  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.49  0.49  0.0  1.0
  H  H4  1  0.49  0.44  0.29  1.0
  H  H5  1  0.49  0.54  0.29  1.0
  H  H6  1  0.0  0.03  0.39  1.0
  H  H7  1  0.0  0.95  0.39  1.0
  H  H8  1  0.54  0.49  0.39  1.0
  H  H9  1  0.44  0.49  0.39  1.0
  H  H10  1  0.95  0.0  0.29  1.0
  H  H11  1  0.03  0.0  0.29  1.0
  Cl  Cl2  1  0.49  0.0  0.48  1.0
  Cl  Cl3  1  0.0  0.49  0.2  1.0
  O  O16  1  0.49  0.67  0.9  1.0
  O  O17  1  0.49  0.31  0.9  1.0
  O  O18  1  0.0  0.8  0.79  1.0
  O  O19  1  0.0  0.18  0.79  1.0
  O  O20  1  0.31  0.49  0.79  1.0
  O  O21  1  0.67  0.49  0.79  1.0
  O  O22  1  0.18  0.0  0.9  1.0
  O  O23  1  0.8  0.0  0.9  1.0

data_Na2BH4ClO4
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.68
_cell_length_b   6.98
_cell_length_c   6.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2BH4ClO4
_chemical_formula_sum   'Na4 B2 H8 Cl2 O8'
_cell_volume   228.3
_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  0.34  0.24  0.24  1.0
  Na  Na1  1  0.34  0.24  0.75  1.0
  Na  Na2  1  0.34  0.75  0.24  1.0
  Na  Na3  1  0.34  0.75  0.75  1.0
  B  B4  1  0.0  0.0  0.0  1.0
  B  B5  1  0.0  0.49  0.49  1.0
  H  H6  1  0.29  0.03  0.0  1.0
  H  H7  1  0.29  0.49  0.44  1.0
  H  H8  1  0.29  0.49  0.54  1.0
  H  H9  1  0.29  0.95  0.0  1.0
  H  H10  1  0.39  0.0  0.03  1.0
  H  H11  1  0.39  0.0  0.95  1.0
  H  H12  1  0.39  0.44  0.49  1.0
  H  H13  1  0.39  0.54  0.49  1.0
  Cl  Cl14  1  0.2  0.0  0.49  1.0
  Cl  Cl15  1  0.48  0.49  0.0  1.0
  O  O16  1  0.79  0.0  0.18  1.0
  O  O17  1  0.79  0.0  0.8  1.0
  O  O18  1  0.79  0.31  0.49  1.0
  O  O19  1  0.79  0.67  0.49  1.0
  O  O20  1  0.9  0.18  0.0  1.0
  O  O21  1  0.9  0.49  0.31  1.0
  O  O22  1  0.9  0.49  0.67  1.0
  O  O23  1  0.9  0.8  0.0  1.0

Na Na Na Na B B H H H H H H H H Cl Cl O O O O O O O O
Na2BH4O4Cl crystallizes in the triclinic P1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 10-coordinate geometry to one H(1), one H(3), one H(5), one H(7), one O(2), one O(4), one O(6), one O(8), one Cl(1), and one Cl(2) atom. The Na(1)-H(1) bond length is 2.30 Å. The Na(1)-H(3) bond length is 2.30 Å. The Na(1)-H(5) bond length is 2.30 Å. The Na(1)-H(7) bond length is 2.20 Å. The Na(1)-O(2) bond length is 2.79 Å. The Na(1)-O(4) bond length is 2.77 Å. The Na(1)-O(6) bond length is 2.79 Å. The Na(1)-O(8) bond length is 2.69 Å. The Na(1)-Cl(1) bond length is 2.51 Å. The Na(1)-Cl(2) bond length is 2.60 Å. In the second Na site, Na(2) is bonded in a 10-coordinate geometry to one H(2), one H(4), one H(6), one H(8), one O(1), one O(3), one O(5), one O(7), one Cl(1), and one Cl(2) atom. The Na(2)-H(2) bond length is 2.30 Å. The Na(2)-H(4) bond length is 2.20 Å. The Na(2)-H(6) bond length is 2.30 Å. The Na(2)-H(8) bond length is 2.30 Å. The Na(2)-O(1) bond length is 2.79 Å. The Na(2)-O(3) bond length is 2.69 Å. The Na(2)-O(5) bond length is 2.79 Å. The Na(2)-O(7) bond length is 2.77 Å. The Na(2)-Cl(1) bond length is 2.60 Å. The Na(2)-Cl(2) bond length is 2.51 Å. In the third Na site, Na(3) is bonded in a 10-coordinate geometry to one H(1), one H(3), one H(6), one H(8), one O(2), one O(4), one O(5), one O(7), one Cl(1), and one Cl(2) atom. The Na(3)-H(1) bond length is 2.30 Å. The Na(3)-H(3) bond length is 2.20 Å. The Na(3)-H(6) bond length is 2.30 Å. The Na(3)-H(8) bond length is 2.20 Å. The Na(3)-O(2) bond length is 2.79 Å. The Na(3)-O(4) bond length is 2.69 Å. The Na(3)-O(5) bond length is 2.79 Å. The Na(3)-O(7) bond length is 2.69 Å. The Na(3)-Cl(1) bond length is 2.51 Å. The Na(3)-Cl(2) bond length is 2.51 Å. In the fourth Na site, Na(4) is bonded in a 10-coordinate geometry to one H(2), one H(4), one H(5), one H(7), one O(1), one O(3), one O(6), one O(8), one Cl(1), and one Cl(2) atom. The Na(4)-H(2) bond length is 2.30 Å. The Na(4)-H(4) bond length is 2.30 Å. The Na(4)-H(5) bond length is 2.30 Å. The Na(4)-H(7) bond length is 2.30 Å. The Na(4)-O(1) bond length is 2.79 Å. The Na(4)-O(3) bond length is 2.77 Å. The Na(4)-O(6) bond length is 2.79 Å. The Na(4)-O(8) bond length is 2.77 Å. The Na(4)-Cl(1) bond length is 2.60 Å. The Na(4)-Cl(2) bond length is 2.60 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 6-coordinate geometry to one H(7), one H(8), one O(3), one O(4), one O(7), and one O(8) atom. The B(1)-H(7) bond length is 1.42 Å. The B(1)-H(8) bond length is 1.39 Å. The B(1)-O(3) bond length is 1.69 Å. The B(1)-O(4) bond length is 1.59 Å. The B(1)-O(7) bond length is 1.33 Å. The B(1)-O(8) bond length is 1.44 Å. In the second B site, B(2) is bonded in a 6-coordinate geometry to one H(1), one H(2), one O(1), one O(2), one O(5), and one O(6) atom. The B(2)-H(1) bond length is 1.42 Å. The B(2)-H(2) bond length is 1.42 Å. The B(2)-O(1) bond length is 1.33 Å. The B(2)-O(2) bond length is 1.33 Å. The B(2)-O(5) bond length is 1.59 Å. The B(2)-O(6) bond length is 1.59 Å. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a 6-coordinate geometry to one Na(1), one Na(3), one B(2), one H(2), one H(5), and one H(6) atom. The H(1)-H(2) bond length is 0.67 Å. The H(1)-H(5) bond length is 0.65 Å. The H(1)-H(6) bond length is 0.65 Å. In the second H site, H(2) is bonded in a 6-coordinate geometry to one Na(2), one Na(4), one B(2), one H(1), one H(5), and one H(6) atom. The H(2)-H(5) bond length is 0.65 Å. The H(2)-H(6) bond length is 0.65 Å. In the third H site, H(3) is bonded in a 3-coordinate geometry to one Na(1), one Na(3), one H(4), one H(7), and one H(8) atom. The H(3)-H(4) bond length is 0.54 Å. The H(3)-H(7) bond length is 0.59 Å. The H(3)-H(8) bond length is 0.53 Å. In the fourth H site, H(4) is bonded in a 5-coordinate geometry to one Na(2), one Na(4), one H(3), one H(7), and one H(8) atom. The H(4)-H(7) bond length is 0.65 Å. The H(4)-H(8) bond length is 0.59 Å. In the fifth H site, H(5) is bonded in a 5-coordinate geometry to one Na(1), one Na(4), one H(1), one H(2), and one H(6) atom. The H(5)-H(6) bond length is 0.67 Å. In the sixth H site, H(6) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one H(1), one H(2), and one H(5) atom. In the seventh H site, H(7) is bonded in a 1-coordinate geometry to one Na(1), one Na(4), one B(1), one H(3), one H(4), and one H(8) atom. The H(7)-H(8) bond length is 0.54 Å. In the eighth H site, H(8) is bonded in a 1-coordinate geometry to one Na(2), one Na(3), one B(1), one H(3), one H(4), and one H(7) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Na(2), one Na(4), and one B(2) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Na(1), one Na(3), and one B(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Na(2), one Na(4), and one B(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Na(1), one Na(3), and one B(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Na(2), one Na(3), and one B(2) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one Na(1), one Na(4), and one B(2) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one Na(2), one Na(3), and one B(1) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one Na(1), one Na(4), and one B(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Na(3), and one Na(4) atom. In the second Cl site, Cl(2) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Na(3), and one Na(4) atom.