The material 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 9-coordinate geometry to one O(2), one O(4), two equivalent O(3), two equivalent O(6), and three equivalent O(5) 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 linear geometry to one K(1) and one Mn(2) atom. In the second O site, O(2) is bonded in a 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 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), three equivalent K(3), 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 Crystallographic Information File (CIF) [CIF]
data_K3Mn2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.875
_cell_length_b   7.970
_cell_length_c   9.937
_cell_angle_alpha   111.504
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   432.882
_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
  K  K0  1  0.750  0.148  0.542  1.0
  K  K1  1  0.250  0.852  0.458  1.0
  K  K2  1  0.750  0.332  0.954  1.0
  K  K3  1  0.250  0.668  0.046  1.0
  K  K4  1  0.750  0.796  0.787  1.0
  K  K5  1  0.250  0.204  0.213  1.0
  Mn  Mn6  1  0.250  0.075  0.835  1.0
  Mn  Mn7  1  0.750  0.925  0.165  1.0
  Mn  Mn8  1  0.250  0.447  0.650  1.0
  Mn  Mn9  1  0.750  0.553  0.350  1.0
  O  O10  1  0.250  0.597  0.577  1.0
  O  O11  1  0.750  0.403  0.423  1.0
  O  O12  1  0.250  0.247  0.524  1.0
  O  O13  1  0.750  0.753  0.476  1.0
  O  O14  1  0.024  0.472  0.751  1.0
  O  O15  1  0.524  0.528  0.249  1.0
  O  O16  1  0.976  0.528  0.249  1.0
  O  O17  1  0.476  0.472  0.751  1.0
  O  O18  1  0.250  0.280  0.965  1.0
  O  O19  1  0.750  0.720  0.035  1.0
  O  O20  1  0.250  0.926  0.915  1.0
  O  O21  1  0.750  0.074  0.085  1.0
  O  O22  1  0.020  0.050  0.732  1.0
  O  O23  1  0.520  0.950  0.268  1.0
  O  O24  1  0.980  0.950  0.268  1.0
  O  O25  1  0.480  0.050  0.732  1.0
[/CIF]
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The material 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 9-coordinate geometry to one O(2), one O(4), two equivalent O(3), two equivalent O(6), and three equivalent O(5) 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 linear geometry to one K(1) and one Mn(2) atom. In the second O site, O(2) is bonded in a 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 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), three equivalent K(3), 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 Crystallographic Information File (CIF) [CIF]
data_K3Mn2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.875
_cell_length_b   7.970
_cell_length_c   9.937
_cell_angle_alpha   111.504
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   432.882
_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
  K  K0  1  0.750  0.148  0.542  1.0
  K  K1  1  0.250  0.852  0.458  1.0
  K  K2  1  0.750  0.332  0.954  1.0
  K  K3  1  0.250  0.668  0.046  1.0
  K  K4  1  0.750  0.796  0.787  1.0
  K  K5  1  0.250  0.204  0.213  1.0
  Mn  Mn6  1  0.250  0.075  0.835  1.0
  Mn  Mn7  1  0.750  0.925  0.165  1.0
  Mn  Mn8  1  0.250  0.447  0.650  1.0
  Mn  Mn9  1  0.750  0.553  0.350  1.0
  O  O10  1  0.250  0.597  0.577  1.0
  O  O11  1  0.750  0.403  0.423  1.0
  O  O12  1  0.250  0.247  0.524  1.0
  O  O13  1  0.750  0.753  0.476  1.0
  O  O14  1  0.024  0.472  0.751  1.0
  O  O15  1  0.524  0.528  0.249  1.0
  O  O16  1  0.976  0.528  0.249  1.0
  O  O17  1  0.476  0.472  0.751  1.0
  O  O18  1  0.250  0.280  0.965  1.0
  O  O19  1  0.750  0.720  0.035  1.0
  O  O20  1  0.250  0.926  0.915  1.0
  O  O21  1  0.750  0.074  0.085  1.0
  O  O22  1  0.020  0.050  0.732  1.0
  O  O23  1  0.520  0.950  0.268  1.0
  O  O24  1  0.980  0.950  0.268  1.0
  O  O25  1  0.480  0.050  0.732  1.0
[/CIF]
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