The compound described by K3Mn2O8 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 10-coordinate geometry to one O(1), two equivalent O(3), three equivalent O(2), and four equivalent O(6) atoms. In the second K site, K(2) is bonded in a 10-coordinate geometry to one O(5), two equivalent O(6), three equivalent O(4), and four equivalent O(3) atoms. In the third K site, K(3) is bonded in a 6-coordinate geometry to one O(2), one O(4), two equivalent O(3), and two equivalent O(6) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a tetrahedral geometry to one O(4), one O(5), and two equivalent O(6) atoms. In the second Mn site, Mn(2) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one K(1) and one Mn(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one K(3), three equivalent K(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one K(1), one K(3), two equivalent K(2), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one K(3), three equivalent K(2), and one Mn(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one K(2) and one Mn(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one K(2), one K(3), two equivalent K(1), and one Mn(1) atom. is represented by the CIF file [CIF]
data_K3Mn2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.707
_cell_length_b   5.708
_cell_length_c   7.791
_cell_angle_alpha   68.524
_cell_angle_beta   90.000
_cell_angle_gamma   119.996
_symmetry_Int_Tables_number   1
_cell_volume   199.222
_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
  K  K0  1  0.704  0.907  0.389  1.0
  K  K1  1  0.296  0.093  0.611  1.0
  K  K2  1  0.500  0.500  0.000  1.0
  Mn  Mn3  1  0.908  0.316  0.777  1.0
  Mn  Mn4  1  0.092  0.684  0.223  1.0
  O  O5  1  0.168  0.837  0.994  1.0
  O  O6  1  0.832  0.163  0.006  1.0
  O  O7  1  0.221  0.941  0.301  1.0
  O  O8  1  0.779  0.059  0.699  1.0
  O  O9  1  0.221  0.477  0.302  1.0
  O  O10  1  0.243  0.523  0.698  1.0
  O  O11  1  0.779  0.523  0.698  1.0
  O  O12  1  0.757  0.477  0.302  1.0
[/CIF]
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The compound described by K3Mn2O8 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 10-coordinate geometry to one O(1), two equivalent O(3), three equivalent O(2), and four equivalent O(6) atoms. In the second K site, K(2) is bonded in a 10-coordinate geometry to one O(5), two equivalent O(6), three equivalent O(4), and four equivalent O(3) atoms. In the third K site, K(3) is bonded in a 6-coordinate geometry to one O(2), one O(4), two equivalent O(3), and two equivalent O(6) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a tetrahedral geometry to one O(4), one O(5), and two equivalent O(6) atoms. In the second Mn site, Mn(2) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one K(1) and one Mn(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one K(3), three equivalent K(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one K(1), one K(3), two equivalent K(2), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one K(3), three equivalent K(2), and one Mn(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one K(2) and one Mn(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one K(2), one K(3), two equivalent K(1), and one Mn(1) atom. is represented by the CIF file [CIF]
data_K3Mn2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.707
_cell_length_b   5.708
_cell_length_c   7.791
_cell_angle_alpha   68.524
_cell_angle_beta   90.000
_cell_angle_gamma   119.996
_symmetry_Int_Tables_number   1
_cell_volume   199.222
_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
  K  K0  1  0.704  0.907  0.389  1.0
  K  K1  1  0.296  0.093  0.611  1.0
  K  K2  1  0.500  0.500  0.000  1.0
  Mn  Mn3  1  0.908  0.316  0.777  1.0
  Mn  Mn4  1  0.092  0.684  0.223  1.0
  O  O5  1  0.168  0.837  0.994  1.0
  O  O6  1  0.832  0.163  0.006  1.0
  O  O7  1  0.221  0.941  0.301  1.0
  O  O8  1  0.779  0.059  0.699  1.0
  O  O9  1  0.221  0.477  0.302  1.0
  O  O10  1  0.243  0.523  0.698  1.0
  O  O11  1  0.779  0.523  0.698  1.0
  O  O12  1  0.757  0.477  0.302  1.0
[/CIF]
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