The crystal structure described by K2MnCPO7 crystallizes in the monoclinic P2_1/m space group. K(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. Mn(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form distorted MnO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-38°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent K(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted trigonal pyramidal geometry to two equivalent K(1), one Mn(1), and one C(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent K(1), one Mn(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to two equivalent K(1), one Mn(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to two equivalent K(1), one Mn(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to two equivalent K(1), one Mn(1), and one P(1) atom. is represented by the CIF file [CIF]
data_K2MnPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.417
_cell_length_b   7.267
_cell_length_c   9.547
_cell_angle_alpha   89.996
_cell_angle_beta   89.189
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   375.773
_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
  C  C0  1  0.271  0.250  0.893  1.0
  C  C1  1  0.729  0.750  0.107  1.0
  K  K2  1  0.749  0.527  0.754  1.0
  K  K3  1  0.749  0.972  0.754  1.0
  K  K4  1  0.251  0.472  0.246  1.0
  K  K5  1  0.251  0.028  0.246  1.0
  Mn  Mn6  1  0.221  0.250  0.638  1.0
  Mn  Mn7  1  0.779  0.750  0.362  1.0
  O  O8  1  0.702  0.750  0.978  1.0
  O  O9  1  0.298  0.250  0.022  1.0
  O  O10  1  0.056  0.250  0.829  1.0
  O  O11  1  0.944  0.750  0.171  1.0
  O  O12  1  0.455  0.250  0.800  1.0
  O  O13  1  0.545  0.750  0.200  1.0
  O  O14  1  0.884  0.250  0.561  1.0
  O  O15  1  0.116  0.750  0.439  1.0
  O  O16  1  0.559  0.750  0.525  1.0
  O  O17  1  0.441  0.250  0.475  1.0
  O  O18  1  0.230  0.927  0.660  1.0
  O  O19  1  0.230  0.573  0.660  1.0
  O  O20  1  0.770  0.427  0.340  1.0
  O  O21  1  0.770  0.073  0.340  1.0
  P  P22  1  0.277  0.750  0.574  1.0
  P  P23  1  0.723  0.250  0.426  1.0
[/CIF]
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The crystal structure described by K2MnCPO7 crystallizes in the monoclinic P2_1/m space group. K(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. Mn(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form distorted MnO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-38°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent K(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted trigonal pyramidal geometry to two equivalent K(1), one Mn(1), and one C(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent K(1), one Mn(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to two equivalent K(1), one Mn(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to two equivalent K(1), one Mn(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to two equivalent K(1), one Mn(1), and one P(1) atom. is represented by the CIF file [CIF]
data_K2MnPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.417
_cell_length_b   7.267
_cell_length_c   9.547
_cell_angle_alpha   89.996
_cell_angle_beta   89.189
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   375.773
_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
  C  C0  1  0.271  0.250  0.893  1.0
  C  C1  1  0.729  0.750  0.107  1.0
  K  K2  1  0.749  0.527  0.754  1.0
  K  K3  1  0.749  0.972  0.754  1.0
  K  K4  1  0.251  0.472  0.246  1.0
  K  K5  1  0.251  0.028  0.246  1.0
  Mn  Mn6  1  0.221  0.250  0.638  1.0
  Mn  Mn7  1  0.779  0.750  0.362  1.0
  O  O8  1  0.702  0.750  0.978  1.0
  O  O9  1  0.298  0.250  0.022  1.0
  O  O10  1  0.056  0.250  0.829  1.0
  O  O11  1  0.944  0.750  0.171  1.0
  O  O12  1  0.455  0.250  0.800  1.0
  O  O13  1  0.545  0.750  0.200  1.0
  O  O14  1  0.884  0.250  0.561  1.0
  O  O15  1  0.116  0.750  0.439  1.0
  O  O16  1  0.559  0.750  0.525  1.0
  O  O17  1  0.441  0.250  0.475  1.0
  O  O18  1  0.230  0.927  0.660  1.0
  O  O19  1  0.230  0.573  0.660  1.0
  O  O20  1  0.770  0.427  0.340  1.0
  O  O21  1  0.770  0.073  0.340  1.0
  P  P22  1  0.277  0.750  0.574  1.0
  P  P23  1  0.723  0.250  0.426  1.0
[/CIF]
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