The material structure described by Na2Fe2C4SO16 crystallizes in the triclinic P1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted hexagonal planar geometry to one O(12), one O(13), one O(2), one O(22), one O(23), and one O(3) atom. In the second Na site, Na(2) is bonded in a distorted hexagonal planar geometry to one O(1), one O(11), one O(12), one O(28), one O(7), and one O(9) atom. In the third Na site, Na(3) is bonded in a distorted hexagonal planar geometry to one O(18), one O(19), one O(24), one O(25), one O(6), and one O(7) atom. In the fourth Na site, Na(4) is bonded in a distorted hexagonal planar geometry to one O(10), one O(11), one O(20), one O(21), one O(30), and one O(31) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in an octahedral geometry to one O(1), one O(15), one O(19), one O(24), one O(32), and one O(9) atom. In the second Fe site, Fe(2) is bonded in an octahedral geometry to one O(10), one O(23), one O(29), one O(3), one O(30), and one O(4) atom. In the third Fe site, Fe(3) is bonded in an octahedral geometry to one O(14), one O(16), one O(17), one O(18), one O(25), and one O(8) atom. In the fourth Fe site, Fe(4) is bonded in an octahedral geometry to one O(11), one O(2), one O(22), one O(28), one O(31), and one O(5) atom. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(2), one O(29), and one O(9) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(3), one O(5), and one O(8) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(10), one O(18), and one O(32) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(11), one O(16), and one O(19) atom. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one O(15), one O(17), and one O(22) atom. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one O(1), one O(14), and one O(23) atom. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one O(24), one O(31), and one O(4) atom. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one O(25), one O(28), and one O(30) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a tetrahedral geometry to one O(12), one O(13), one O(6), and one O(7) atom. In the second S site, S(2) is bonded in a tetrahedral geometry to one O(20), one O(21), one O(26), and one O(27) atom. There are thirty-two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(2), one Fe(1), and one C(6) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Fe(4), and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Fe(2), and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one C(7) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Fe(4) and one C(2) atom. In the sixth O site, O(6) is bonded in a distorted L-shaped geometry to one Na(3) and one S(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(2), one Na(3), and one S(1) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Fe(3) and one C(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Na(2), one Fe(1), and one C(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(4), one Fe(2), and one C(3) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Na(2), one Na(4), one Fe(4), and one C(4) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one S(1) atom. In the thirteenth O site, O(13) is bonded in an L-shaped geometry to one Na(1) and one S(1) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one C(6) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one C(5) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one C(4) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 120 degrees geometry to one Fe(3) and one C(5) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Na(3), one Fe(3), and one C(3) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Na(3), one Fe(1), and one C(4) atom. In the twentieth O site, O(20) is bonded in a distorted L-shaped geometry to one Na(4) and one S(2) atom. In the twenty-first O site, O(21) is bonded in an L-shaped geometry to one Na(4) and one S(2) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Na(1), one Fe(4), and one C(5) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Na(1), one Fe(2), and one C(6) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Na(3), one Fe(1), and one C(7) atom. In the twenty-fifth O site, O(25) is bonded in a 3-coordinate geometry to one Na(3), one Fe(3), and one C(8) atom. In the twenty-sixth O site, O(26) is bonded in a single-bond geometry to one S(2) atom. In the twenty-seventh O site, O(27) is bonded in a single-bond geometry to one S(2) atom. In the twenty-eighth O site, O(28) is bonded in a 3-coordinate geometry to one Na(2), one Fe(4), and one C(8) atom. In the twenty-ninth O site, O(29) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one C(1) atom. In the thirtieth O site, O(30) is bonded in a 3-coordinate geometry to one Na(4), one Fe(2), and one C(8) atom. In the thirty-first O site, O(31) is bonded in a 3-coordinate geometry to one Na(4), one Fe(4), and one C(7) atom. In the thirty-second O site, O(32) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one C(3) atom. is represented by the CIF card [CIF]
data_Na2Fe2C4SO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.863
_cell_length_b   9.857
_cell_length_c   9.859
_cell_angle_alpha   60.023
_cell_angle_beta   89.814
_cell_angle_gamma   119.570
_symmetry_Int_Tables_number   1
_cell_volume   681.262
_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  0.913  0.250  0.339  1.0
  Na  Na1  1  0.907  0.237  0.913  1.0
  Na  Na2  1  0.341  0.249  0.913  1.0
  Na  Na3  1  0.092  0.763  0.652  1.0
  Fe  Fe4  1  0.497  0.993  0.000  1.0
  Fe  Fe5  1  0.500  1.000  0.502  1.0
  Fe  Fe6  1  0.503  0.502  0.497  1.0
  Fe  Fe7  1  0.000  0.504  0.496  1.0
  C  C8  1  0.713  0.077  0.711  1.0
  C  C9  1  0.714  0.426  0.361  1.0
  C  C10  1  0.360  0.074  0.714  1.0
  C  C11  1  0.712  0.425  0.714  1.0
  C  C12  1  0.286  0.570  0.289  1.0
  C  C13  1  0.641  0.929  0.285  1.0
  C  C14  1  0.289  0.927  0.287  1.0
  C  C15  1  0.284  0.572  0.640  1.0
  S  S16  1  0.124  0.250  0.123  1.0
  S  S17  1  0.874  0.751  0.875  1.0
  O  O18  1  0.648  0.046  0.138  1.0
  O  O19  1  0.857  0.220  0.596  1.0
  O  O20  1  0.688  0.284  0.360  1.0
  O  O21  1  0.402  0.038  0.318  1.0
  O  O22  1  0.856  0.541  0.359  1.0
  O  O23  1  0.308  0.371  0.069  1.0
  O  O24  1  0.070  0.133  0.056  1.0
  O  O25  1  0.599  0.452  0.361  1.0
  O  O26  1  0.688  0.048  0.854  1.0
  O  O27  1  0.352  0.039  0.603  1.0
  O  O28  1  0.860  0.462  0.689  1.0
  O  O29  1  0.055  0.366  0.067  1.0
  O  O30  1  0.070  0.129  0.308  1.0
  O  O31  1  0.633  0.781  0.316  1.0
  O  O32  1  0.401  0.716  0.149  1.0
  O  O33  1  0.684  0.538  0.599  1.0
  O  O34  1  0.315  0.458  0.403  1.0
  O  O35  1  0.363  0.219  0.685  1.0
  O  O36  1  0.598  0.280  0.856  1.0
  O  O37  1  0.934  0.874  0.690  1.0
  O  O38  1  0.935  0.626  0.937  1.0
  O  O39  1  0.139  0.534  0.315  1.0
  O  O40  1  0.649  0.965  0.395  1.0
  O  O41  1  0.317  0.962  0.141  1.0
  O  O42  1  0.395  0.537  0.645  1.0
  O  O43  1  0.937  0.875  0.935  1.0
  O  O44  1  0.690  0.625  0.935  1.0
  O  O45  1  0.138  0.456  0.647  1.0
  O  O46  1  0.600  0.964  0.682  1.0
  O  O47  1  0.314  0.718  0.636  1.0
  O  O48  1  0.147  0.783  0.402  1.0
  O  O49  1  0.359  0.959  0.857  1.0
[/CIF]
.
The material structure described by Na2Fe2C4SO16 crystallizes in the triclinic P1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted hexagonal planar geometry to one O(12), one O(13), one O(2), one O(22), one O(23), and one O(3) atom. In the second Na site, Na(2) is bonded in a distorted hexagonal planar geometry to one O(1), one O(11), one O(12), one O(28), one O(7), and one O(9) atom. In the third Na site, Na(3) is bonded in a distorted hexagonal planar geometry to one O(18), one O(19), one O(24), one O(25), one O(6), and one O(7) atom. In the fourth Na site, Na(4) is bonded in a distorted hexagonal planar geometry to one O(10), one O(11), one O(20), one O(21), one O(30), and one O(31) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in an octahedral geometry to one O(1), one O(15), one O(19), one O(24), one O(32), and one O(9) atom. In the second Fe site, Fe(2) is bonded in an octahedral geometry to one O(10), one O(23), one O(29), one O(3), one O(30), and one O(4) atom. In the third Fe site, Fe(3) is bonded in an octahedral geometry to one O(14), one O(16), one O(17), one O(18), one O(25), and one O(8) atom. In the fourth Fe site, Fe(4) is bonded in an octahedral geometry to one O(11), one O(2), one O(22), one O(28), one O(31), and one O(5) atom. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(2), one O(29), and one O(9) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(3), one O(5), and one O(8) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(10), one O(18), and one O(32) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(11), one O(16), and one O(19) atom. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one O(15), one O(17), and one O(22) atom. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one O(1), one O(14), and one O(23) atom. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one O(24), one O(31), and one O(4) atom. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one O(25), one O(28), and one O(30) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a tetrahedral geometry to one O(12), one O(13), one O(6), and one O(7) atom. In the second S site, S(2) is bonded in a tetrahedral geometry to one O(20), one O(21), one O(26), and one O(27) atom. There are thirty-two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(2), one Fe(1), and one C(6) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Fe(4), and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Fe(2), and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one C(7) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Fe(4) and one C(2) atom. In the sixth O site, O(6) is bonded in a distorted L-shaped geometry to one Na(3) and one S(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(2), one Na(3), and one S(1) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Fe(3) and one C(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Na(2), one Fe(1), and one C(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(4), one Fe(2), and one C(3) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Na(2), one Na(4), one Fe(4), and one C(4) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one S(1) atom. In the thirteenth O site, O(13) is bonded in an L-shaped geometry to one Na(1) and one S(1) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one C(6) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one C(5) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one C(4) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 120 degrees geometry to one Fe(3) and one C(5) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Na(3), one Fe(3), and one C(3) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Na(3), one Fe(1), and one C(4) atom. In the twentieth O site, O(20) is bonded in a distorted L-shaped geometry to one Na(4) and one S(2) atom. In the twenty-first O site, O(21) is bonded in an L-shaped geometry to one Na(4) and one S(2) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Na(1), one Fe(4), and one C(5) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Na(1), one Fe(2), and one C(6) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Na(3), one Fe(1), and one C(7) atom. In the twenty-fifth O site, O(25) is bonded in a 3-coordinate geometry to one Na(3), one Fe(3), and one C(8) atom. In the twenty-sixth O site, O(26) is bonded in a single-bond geometry to one S(2) atom. In the twenty-seventh O site, O(27) is bonded in a single-bond geometry to one S(2) atom. In the twenty-eighth O site, O(28) is bonded in a 3-coordinate geometry to one Na(2), one Fe(4), and one C(8) atom. In the twenty-ninth O site, O(29) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one C(1) atom. In the thirtieth O site, O(30) is bonded in a 3-coordinate geometry to one Na(4), one Fe(2), and one C(8) atom. In the thirty-first O site, O(31) is bonded in a 3-coordinate geometry to one Na(4), one Fe(4), and one C(7) atom. In the thirty-second O site, O(32) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one C(3) atom. is represented by the CIF card [CIF]
data_Na2Fe2C4SO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.863
_cell_length_b   9.857
_cell_length_c   9.859
_cell_angle_alpha   60.023
_cell_angle_beta   89.814
_cell_angle_gamma   119.570
_symmetry_Int_Tables_number   1
_cell_volume   681.262
_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  0.913  0.250  0.339  1.0
  Na  Na1  1  0.907  0.237  0.913  1.0
  Na  Na2  1  0.341  0.249  0.913  1.0
  Na  Na3  1  0.092  0.763  0.652  1.0
  Fe  Fe4  1  0.497  0.993  0.000  1.0
  Fe  Fe5  1  0.500  1.000  0.502  1.0
  Fe  Fe6  1  0.503  0.502  0.497  1.0
  Fe  Fe7  1  0.000  0.504  0.496  1.0
  C  C8  1  0.713  0.077  0.711  1.0
  C  C9  1  0.714  0.426  0.361  1.0
  C  C10  1  0.360  0.074  0.714  1.0
  C  C11  1  0.712  0.425  0.714  1.0
  C  C12  1  0.286  0.570  0.289  1.0
  C  C13  1  0.641  0.929  0.285  1.0
  C  C14  1  0.289  0.927  0.287  1.0
  C  C15  1  0.284  0.572  0.640  1.0
  S  S16  1  0.124  0.250  0.123  1.0
  S  S17  1  0.874  0.751  0.875  1.0
  O  O18  1  0.648  0.046  0.138  1.0
  O  O19  1  0.857  0.220  0.596  1.0
  O  O20  1  0.688  0.284  0.360  1.0
  O  O21  1  0.402  0.038  0.318  1.0
  O  O22  1  0.856  0.541  0.359  1.0
  O  O23  1  0.308  0.371  0.069  1.0
  O  O24  1  0.070  0.133  0.056  1.0
  O  O25  1  0.599  0.452  0.361  1.0
  O  O26  1  0.688  0.048  0.854  1.0
  O  O27  1  0.352  0.039  0.603  1.0
  O  O28  1  0.860  0.462  0.689  1.0
  O  O29  1  0.055  0.366  0.067  1.0
  O  O30  1  0.070  0.129  0.308  1.0
  O  O31  1  0.633  0.781  0.316  1.0
  O  O32  1  0.401  0.716  0.149  1.0
  O  O33  1  0.684  0.538  0.599  1.0
  O  O34  1  0.315  0.458  0.403  1.0
  O  O35  1  0.363  0.219  0.685  1.0
  O  O36  1  0.598  0.280  0.856  1.0
  O  O37  1  0.934  0.874  0.690  1.0
  O  O38  1  0.935  0.626  0.937  1.0
  O  O39  1  0.139  0.534  0.315  1.0
  O  O40  1  0.649  0.965  0.395  1.0
  O  O41  1  0.317  0.962  0.141  1.0
  O  O42  1  0.395  0.537  0.645  1.0
  O  O43  1  0.937  0.875  0.935  1.0
  O  O44  1  0.690  0.625  0.935  1.0
  O  O45  1  0.138  0.456  0.647  1.0
  O  O46  1  0.600  0.964  0.682  1.0
  O  O47  1  0.314  0.718  0.636  1.0
  O  O48  1  0.147  0.783  0.402  1.0
  O  O49  1  0.359  0.959  0.857  1.0
[/CIF]
.