The material structure 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 to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with two equivalent Mn(2)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. In the second Mn site, Mn(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with two equivalent Mn(1)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O4F2 octahedra and corners with two equivalent Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 33-50°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Mn(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(1) atom. F(1) is bonded in a bent 150 degrees geometry to one Mn(1) and one Mn(2) atom. is represented by the Crystallographic Information File (CIF) [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  0.436  0.112  0.762  1.0
  P  P3  1  0.564  0.888  0.238  1.0
  O  O4  1  0.244  0.802  0.121  1.0
  O  O5  1  0.714  0.845  0.078  1.0
  O  O6  1  0.664  0.193  0.403  1.0
  O  O7  1  0.645  0.679  0.344  1.0
  O  O8  1  0.286  0.155  0.922  1.0
  O  O9  1  0.336  0.807  0.597  1.0
  O  O10  1  0.355  0.321  0.656  1.0
  O  O11  1  0.756  0.198  0.879  1.0
  F  F12  1  0.149  0.320  0.265  1.0
  F  F13  1  0.851  0.680  0.735  1.0
[/CIF]
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The material structure 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 to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with two equivalent Mn(2)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. In the second Mn site, Mn(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with two equivalent Mn(1)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O4F2 octahedra and corners with two equivalent Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 33-50°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Mn(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(1) atom. F(1) is bonded in a bent 150 degrees geometry to one Mn(1) and one Mn(2) atom. is represented by the Crystallographic Information File (CIF) [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  0.436  0.112  0.762  1.0
  P  P3  1  0.564  0.888  0.238  1.0
  O  O4  1  0.244  0.802  0.121  1.0
  O  O5  1  0.714  0.845  0.078  1.0
  O  O6  1  0.664  0.193  0.403  1.0
  O  O7  1  0.645  0.679  0.344  1.0
  O  O8  1  0.286  0.155  0.922  1.0
  O  O9  1  0.336  0.807  0.597  1.0
  O  O10  1  0.355  0.321  0.656  1.0
  O  O11  1  0.756  0.198  0.879  1.0
  F  F12  1  0.149  0.320  0.265  1.0
  F  F13  1  0.851  0.680  0.735  1.0
[/CIF]
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