The material described by K2MnH4(O7I2)2 crystallizes in the monoclinic C2 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to two equivalent O(4), two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms. Mn(1) is bonded in an octahedral geometry to one O(1), one O(2), two equivalent O(3), and two equivalent O(6) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one O(2) and one O(4) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(1) and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a 3-coordinate geometry to one K(1), one K(2), and one I(2) atom. In the second O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one K(2), one H(2), and one I(1) atom. In the third O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1) and two equivalent H(2) atoms. In the fourth O site, O(2) is bonded in a distorted trigonal planar geometry to one Mn(1) and two equivalent H(1) atoms. In the fifth O site, O(3) is bonded in a distorted bent 120 degrees geometry to one K(1), one Mn(1), and one I(2) atom. In the sixth O site, O(4) is bonded in a 3-coordinate geometry to one K(2), one H(1), and one I(2) atom. In the seventh O site, O(5) is bonded in a 4-coordinate geometry to one K(1), one K(2), one I(1), and one I(2) atom. In the eighth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one K(1), one Mn(1), and one I(1) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a distorted trigonal non-coplanar geometry to one O(5), one O(6), and one O(8) atom. In the second I site, I(2) is bonded in a 3-coordinate geometry to one O(3), one O(4), one O(5), and one O(7) atom. is represented by the CIF card [CIF]
data_K2MnH4(I2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.042
_cell_length_b   8.131
_cell_length_c   8.097
_cell_angle_alpha   62.294
_cell_angle_beta   60.224
_cell_angle_gamma   60.364
_symmetry_Int_Tables_number   1
_cell_volume   382.180
_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
  H  H0  1  0.131  0.528  0.376  1.0
  H  H1  1  0.035  0.472  0.624  1.0
  H  H2  1  0.796  0.375  0.532  1.0
  H  H3  1  0.702  0.625  0.468  1.0
  I  I4  1  0.365  0.984  0.492  1.0
  I  I5  1  0.841  0.016  0.508  1.0
  I  I6  1  0.813  0.518  0.033  1.0
  I  I7  1  0.364  0.482  0.967  1.0
  K  K8  1  0.349  1.000  1.000  1.0
  K  K9  1  0.869  1.000  1.000  1.0
  Mn  Mn10  1  0.414  0.500  0.500  1.0
  O  O11  1  0.682  0.500  0.500  1.0
  O  O12  1  0.152  0.500  0.500  1.0
  O  O13  1  0.543  0.532  0.176  1.0
  O  O14  1  0.251  0.468  0.824  1.0
  O  O15  1  0.864  0.416  0.847  1.0
  O  O16  1  0.126  0.584  0.153  1.0
  O  O17  1  0.293  0.874  0.763  1.0
  O  O18  1  0.931  0.126  0.237  1.0
  O  O19  1  0.319  0.830  0.419  1.0
  O  O20  1  0.568  0.170  0.581  1.0
  O  O21  1  0.765  0.782  0.899  1.0
  O  O22  1  0.446  0.218  0.101  1.0
  O  O23  1  0.645  0.869  0.416  1.0
  O  O24  1  0.930  0.131  0.584  1.0
[/CIF]
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The material described by K2MnH4(O7I2)2 crystallizes in the monoclinic C2 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to two equivalent O(4), two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms. Mn(1) is bonded in an octahedral geometry to one O(1), one O(2), two equivalent O(3), and two equivalent O(6) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one O(2) and one O(4) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(1) and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a 3-coordinate geometry to one K(1), one K(2), and one I(2) atom. In the second O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one K(2), one H(2), and one I(1) atom. In the third O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1) and two equivalent H(2) atoms. In the fourth O site, O(2) is bonded in a distorted trigonal planar geometry to one Mn(1) and two equivalent H(1) atoms. In the fifth O site, O(3) is bonded in a distorted bent 120 degrees geometry to one K(1), one Mn(1), and one I(2) atom. In the sixth O site, O(4) is bonded in a 3-coordinate geometry to one K(2), one H(1), and one I(2) atom. In the seventh O site, O(5) is bonded in a 4-coordinate geometry to one K(1), one K(2), one I(1), and one I(2) atom. In the eighth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one K(1), one Mn(1), and one I(1) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a distorted trigonal non-coplanar geometry to one O(5), one O(6), and one O(8) atom. In the second I site, I(2) is bonded in a 3-coordinate geometry to one O(3), one O(4), one O(5), and one O(7) atom. is represented by the CIF card [CIF]
data_K2MnH4(I2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.042
_cell_length_b   8.131
_cell_length_c   8.097
_cell_angle_alpha   62.294
_cell_angle_beta   60.224
_cell_angle_gamma   60.364
_symmetry_Int_Tables_number   1
_cell_volume   382.180
_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
  H  H0  1  0.131  0.528  0.376  1.0
  H  H1  1  0.035  0.472  0.624  1.0
  H  H2  1  0.796  0.375  0.532  1.0
  H  H3  1  0.702  0.625  0.468  1.0
  I  I4  1  0.365  0.984  0.492  1.0
  I  I5  1  0.841  0.016  0.508  1.0
  I  I6  1  0.813  0.518  0.033  1.0
  I  I7  1  0.364  0.482  0.967  1.0
  K  K8  1  0.349  1.000  1.000  1.0
  K  K9  1  0.869  1.000  1.000  1.0
  Mn  Mn10  1  0.414  0.500  0.500  1.0
  O  O11  1  0.682  0.500  0.500  1.0
  O  O12  1  0.152  0.500  0.500  1.0
  O  O13  1  0.543  0.532  0.176  1.0
  O  O14  1  0.251  0.468  0.824  1.0
  O  O15  1  0.864  0.416  0.847  1.0
  O  O16  1  0.126  0.584  0.153  1.0
  O  O17  1  0.293  0.874  0.763  1.0
  O  O18  1  0.931  0.126  0.237  1.0
  O  O19  1  0.319  0.830  0.419  1.0
  O  O20  1  0.568  0.170  0.581  1.0
  O  O21  1  0.765  0.782  0.899  1.0
  O  O22  1  0.446  0.218  0.101  1.0
  O  O23  1  0.645  0.869  0.416  1.0
  O  O24  1  0.930  0.131  0.584  1.0
[/CIF]
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