The material described by MnPO4F crystallizes in the triclinic P-1 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to two equivalent P(1), two equivalent O(1), and two equivalent O(4) atoms. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to two equivalent P(1), two equivalent O(3), and two equivalent F(1) atoms. P(1) is bonded in a 1-coordinate geometry to one Mn(1), one Mn(2), one O(1), and one O(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Mn(1) and one P(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one F(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Mn(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one Mn(1) and one F(1) atom. F(1) is bonded in a distorted water-like geometry to one Mn(2), one O(2), and one O(4) atom. is represented by the CIF card [CIF]
data_MnPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.151
_cell_length_b   5.188
_cell_length_c   7.228
_cell_angle_alpha   109.280
_cell_angle_beta   106.984
_cell_angle_gamma   96.641
_symmetry_Int_Tables_number   1
_cell_volume   169.500
_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
  Mn  Mn0  1  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.500  0.500  0.500  1.0
  P  P2  1  0.912  0.589  0.762  1.0
  P  P3  1  0.088  0.411  0.238  1.0
  O  O4  1  0.002  0.560  0.121  1.0
  O  O5  1  0.559  0.690  0.078  1.0
  O  O6  1  0.858  0.388  0.403  1.0
  O  O7  1  0.956  0.990  0.344  1.0
  O  O8  1  0.441  0.310  0.922  1.0
  O  O9  1  0.142  0.612  0.597  1.0
  O  O10  1  0.044  0.010  0.656  1.0
  O  O11  1  0.998  0.440  0.879  1.0
  F  F12  1  0.619  0.789  0.265  1.0
  F  F13  1  0.381  0.211  0.735  1.0
[/CIF]
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The material described by MnPO4F crystallizes in the triclinic P-1 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to two equivalent P(1), two equivalent O(1), and two equivalent O(4) atoms. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to two equivalent P(1), two equivalent O(3), and two equivalent F(1) atoms. P(1) is bonded in a 1-coordinate geometry to one Mn(1), one Mn(2), one O(1), and one O(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Mn(1) and one P(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one F(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Mn(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one Mn(1) and one F(1) atom. F(1) is bonded in a distorted water-like geometry to one Mn(2), one O(2), and one O(4) atom. is represented by the CIF card [CIF]
data_MnPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.151
_cell_length_b   5.188
_cell_length_c   7.228
_cell_angle_alpha   109.280
_cell_angle_beta   106.984
_cell_angle_gamma   96.641
_symmetry_Int_Tables_number   1
_cell_volume   169.500
_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
  Mn  Mn0  1  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.500  0.500  0.500  1.0
  P  P2  1  0.912  0.589  0.762  1.0
  P  P3  1  0.088  0.411  0.238  1.0
  O  O4  1  0.002  0.560  0.121  1.0
  O  O5  1  0.559  0.690  0.078  1.0
  O  O6  1  0.858  0.388  0.403  1.0
  O  O7  1  0.956  0.990  0.344  1.0
  O  O8  1  0.441  0.310  0.922  1.0
  O  O9  1  0.142  0.612  0.597  1.0
  O  O10  1  0.044  0.010  0.656  1.0
  O  O11  1  0.998  0.440  0.879  1.0
  F  F12  1  0.619  0.789  0.265  1.0
  F  F13  1  0.381  0.211  0.735  1.0
[/CIF]
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