The crystal structure described by NaCo2H3(SO5)2 crystallizes in the monoclinic Cm space group. Na(1) is bonded in a distorted body-centered cubic geometry to one O(1), one O(2), one O(5), one O(6), two equivalent O(7), and two equivalent O(8) atoms. Co(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form CoO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra, corners with two equivalent S(2)O4 tetrahedra, and edges with two equivalent Co(1)O6 octahedra. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(4) atom. In the third H site, H(3) is bonded in a linear geometry to one O(3) and one O(4) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(5), and two equivalent O(7) atoms to form SO4 tetrahedra that share corners with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. In the second S site, S(2) is bonded to one O(2), one O(6), and two equivalent O(8) atoms to form SO4 tetrahedra that share corners with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Na(1) and one S(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Na(1) and one S(2) atom. In the third O site, O(3) is bonded to two equivalent Co(1), one H(1), and one H(3) atom to form distorted corner-sharing OCo2H2 tetrahedra. In the fourth O site, O(4) is bonded to two equivalent Co(1), one H(2), and one H(3) atom to form distorted corner-sharing OCo2H2 tetrahedra. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Co(1), and one S(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Co(1), and one S(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), one Co(1), and one S(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Na(1), one Co(1), and one S(2) atom. is represented by the CIF card [CIF]
data_NaCo2H3(SO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.423
_cell_length_b   5.427
_cell_length_c   7.460
_cell_angle_alpha   69.350
_cell_angle_beta   69.393
_cell_angle_gamma   72.459
_symmetry_Int_Tables_number   1
_cell_volume   188.327
_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  0.500  0.500  0.501  1.0
  Co  Co1  1  0.499  0.994  0.999  1.0
  Co  Co2  1  0.994  0.499  0.999  1.0
  H  H3  1  0.300  0.300  0.233  1.0
  H  H4  1  0.688  0.688  0.774  1.0
  H  H5  1  0.484  0.484  0.011  1.0
  S  S6  1  0.904  0.904  0.296  1.0
  S  S7  1  0.094  0.093  0.706  1.0
  O  O8  1  0.778  0.778  0.504  1.0
  O  O9  1  0.220  0.220  0.497  1.0
  O  O10  1  0.341  0.342  0.087  1.0
  O  O11  1  0.650  0.649  0.919  1.0
  O  O12  1  0.808  0.808  0.166  1.0
  O  O13  1  0.191  0.191  0.833  1.0
  O  O14  1  0.204  0.820  0.248  1.0
  O  O15  1  0.820  0.204  0.249  1.0
  O  O16  1  0.794  0.177  0.754  1.0
  O  O17  1  0.178  0.794  0.754  1.0
[/CIF]
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The crystal structure described by NaCo2H3(SO5)2 crystallizes in the monoclinic Cm space group. Na(1) is bonded in a distorted body-centered cubic geometry to one O(1), one O(2), one O(5), one O(6), two equivalent O(7), and two equivalent O(8) atoms. Co(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form CoO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra, corners with two equivalent S(2)O4 tetrahedra, and edges with two equivalent Co(1)O6 octahedra. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(4) atom. In the third H site, H(3) is bonded in a linear geometry to one O(3) and one O(4) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(5), and two equivalent O(7) atoms to form SO4 tetrahedra that share corners with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. In the second S site, S(2) is bonded to one O(2), one O(6), and two equivalent O(8) atoms to form SO4 tetrahedra that share corners with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Na(1) and one S(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Na(1) and one S(2) atom. In the third O site, O(3) is bonded to two equivalent Co(1), one H(1), and one H(3) atom to form distorted corner-sharing OCo2H2 tetrahedra. In the fourth O site, O(4) is bonded to two equivalent Co(1), one H(2), and one H(3) atom to form distorted corner-sharing OCo2H2 tetrahedra. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Co(1), and one S(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Co(1), and one S(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), one Co(1), and one S(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Na(1), one Co(1), and one S(2) atom. is represented by the CIF card [CIF]
data_NaCo2H3(SO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.423
_cell_length_b   5.427
_cell_length_c   7.460
_cell_angle_alpha   69.350
_cell_angle_beta   69.393
_cell_angle_gamma   72.459
_symmetry_Int_Tables_number   1
_cell_volume   188.327
_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  0.500  0.500  0.501  1.0
  Co  Co1  1  0.499  0.994  0.999  1.0
  Co  Co2  1  0.994  0.499  0.999  1.0
  H  H3  1  0.300  0.300  0.233  1.0
  H  H4  1  0.688  0.688  0.774  1.0
  H  H5  1  0.484  0.484  0.011  1.0
  S  S6  1  0.904  0.904  0.296  1.0
  S  S7  1  0.094  0.093  0.706  1.0
  O  O8  1  0.778  0.778  0.504  1.0
  O  O9  1  0.220  0.220  0.497  1.0
  O  O10  1  0.341  0.342  0.087  1.0
  O  O11  1  0.650  0.649  0.919  1.0
  O  O12  1  0.808  0.808  0.166  1.0
  O  O13  1  0.191  0.191  0.833  1.0
  O  O14  1  0.204  0.820  0.248  1.0
  O  O15  1  0.820  0.204  0.249  1.0
  O  O16  1  0.794  0.177  0.754  1.0
  O  O17  1  0.178  0.794  0.754  1.0
[/CIF]
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