The crystal structure described by Na3H5(CO2)4 crystallizes in the triclinic P-1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(4), two equivalent O(1), and three equivalent O(2) atoms to form a mixture of edge and corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles range from 72-78°. In the second Na site, Na(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form a mixture of edge and corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles range from 72-78°. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one H(1), one O(1), and one O(4) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one H(2), one O(2), and one O(3) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a linear geometry to two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Na(2), two equivalent Na(1), and one C(1) atom to form a mixture of distorted edge and corner-sharing ONa3C tetrahedra. In the second O site, O(2) is bonded to three equivalent Na(1) and one C(2) atom to form a mixture of distorted edge and corner-sharing ONa3C tetrahedra. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Na(2) and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Na(1), one C(1), and one H(3) atom. is represented by the CIF card [CIF]
data_Na3H5(CO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.573
_cell_length_b   8.555
_cell_length_c   8.684
_cell_angle_alpha   113.657
_cell_angle_beta   86.837
_cell_angle_gamma   100.312
_symmetry_Int_Tables_number   1
_cell_volume   239.152
_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
  Na  Na0  1  0.284  0.537  0.833  1.0
  Na  Na1  1  0.000  0.000  0.000  1.0
  Na  Na2  1  0.716  0.463  0.167  1.0
  H  H3  1  0.918  0.161  0.384  1.0
  H  H4  1  0.437  0.862  0.344  1.0
  H  H5  1  0.082  0.839  0.616  1.0
  H  H6  1  0.563  0.138  0.656  1.0
  H  H7  1  0.500  0.500  0.500  1.0
  C  C8  1  0.889  0.726  0.624  1.0
  C  C9  1  0.611  0.194  0.796  1.0
  C  C10  1  0.111  0.274  0.376  1.0
  C  C11  1  0.389  0.806  0.204  1.0
  O  O12  1  0.138  0.294  0.240  1.0
  O  O13  1  0.862  0.706  0.760  1.0
  O  O14  1  0.711  0.357  0.866  1.0
  O  O15  1  0.440  0.910  0.132  1.0
  O  O16  1  0.289  0.643  0.134  1.0
  O  O17  1  0.705  0.624  0.486  1.0
  O  O18  1  0.560  0.090  0.868  1.0
  O  O19  1  0.295  0.376  0.514  1.0
[/CIF]
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The crystal structure described by Na3H5(CO2)4 crystallizes in the triclinic P-1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(4), two equivalent O(1), and three equivalent O(2) atoms to form a mixture of edge and corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles range from 72-78°. In the second Na site, Na(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form a mixture of edge and corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles range from 72-78°. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one H(1), one O(1), and one O(4) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one H(2), one O(2), and one O(3) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a linear geometry to two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Na(2), two equivalent Na(1), and one C(1) atom to form a mixture of distorted edge and corner-sharing ONa3C tetrahedra. In the second O site, O(2) is bonded to three equivalent Na(1) and one C(2) atom to form a mixture of distorted edge and corner-sharing ONa3C tetrahedra. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Na(2) and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Na(1), one C(1), and one H(3) atom. is represented by the CIF card [CIF]
data_Na3H5(CO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.573
_cell_length_b   8.555
_cell_length_c   8.684
_cell_angle_alpha   113.657
_cell_angle_beta   86.837
_cell_angle_gamma   100.312
_symmetry_Int_Tables_number   1
_cell_volume   239.152
_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
  Na  Na0  1  0.284  0.537  0.833  1.0
  Na  Na1  1  0.000  0.000  0.000  1.0
  Na  Na2  1  0.716  0.463  0.167  1.0
  H  H3  1  0.918  0.161  0.384  1.0
  H  H4  1  0.437  0.862  0.344  1.0
  H  H5  1  0.082  0.839  0.616  1.0
  H  H6  1  0.563  0.138  0.656  1.0
  H  H7  1  0.500  0.500  0.500  1.0
  C  C8  1  0.889  0.726  0.624  1.0
  C  C9  1  0.611  0.194  0.796  1.0
  C  C10  1  0.111  0.274  0.376  1.0
  C  C11  1  0.389  0.806  0.204  1.0
  O  O12  1  0.138  0.294  0.240  1.0
  O  O13  1  0.862  0.706  0.760  1.0
  O  O14  1  0.711  0.357  0.866  1.0
  O  O15  1  0.440  0.910  0.132  1.0
  O  O16  1  0.289  0.643  0.134  1.0
  O  O17  1  0.705  0.624  0.486  1.0
  O  O18  1  0.560  0.090  0.868  1.0
  O  O19  1  0.295  0.376  0.514  1.0
[/CIF]
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