The crystal structure described by Mn2(PO4)F crystallizes in the monoclinic C2/c space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(4), two equivalent O(3), and two equivalent F(1) atoms to form distorted MnO4F2 pentagonal pyramids that share corners with two equivalent Mn(2)O4F2 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Mn(2)O4F2 octahedra, and edges with two equivalent Mn(1)O4F2 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 40-70°. In the second Mn site, Mn(2) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent F(1) atoms to form distorted MnO4F2 octahedra that share corners with two equivalent Mn(1)O4F2 pentagonal pyramids, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Mn(2)O4F2 octahedra, and edges with two equivalent Mn(1)O4F2 pentagonal pyramids. 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 four equivalent Mn(2)O4F2 octahedra and corners with four equivalent Mn(1)O4F2 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 46-57°. There are four inequivalent O sites. In the first O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Mn(1) and one P(1) atom. In the second O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one P(1) atom. In the third O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Mn(2) and one P(1) atom. In the fourth O site, O(2) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one P(1) atom. F(1) is bonded to two equivalent Mn(1) and two equivalent Mn(2) atoms to form distorted edge-sharing FMn4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn2PO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.570
_cell_length_b   7.570
_cell_length_c   10.242
_cell_angle_alpha   63.131
_cell_angle_beta   63.131
_cell_angle_gamma   51.703
_symmetry_Int_Tables_number   1
_cell_volume   398.283
_cell_formula_units_Z   4
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  0.211  0.677  0.995  1.0
  Mn  Mn1  1  0.323  0.789  0.505  1.0
  Mn  Mn2  1  0.789  0.323  0.005  1.0
  Mn  Mn3  1  0.677  0.211  0.495  1.0
  Mn  Mn4  1  0.051  0.260  0.649  1.0
  Mn  Mn5  1  0.740  0.949  0.851  1.0
  Mn  Mn6  1  0.949  0.740  0.351  1.0
  Mn  Mn7  1  0.260  0.051  0.149  1.0
  P  P8  1  0.230  0.418  0.806  1.0
  P  P9  1  0.582  0.770  0.694  1.0
  P  P10  1  0.770  0.582  0.194  1.0
  P  P11  1  0.418  0.230  0.306  1.0
  O  O12  1  0.775  0.612  0.583  1.0
  O  O13  1  0.388  0.225  0.917  1.0
  O  O14  1  0.225  0.388  0.417  1.0
  O  O15  1  0.612  0.775  0.083  1.0
  O  O16  1  0.934  0.645  0.188  1.0
  O  O17  1  0.355  0.066  0.312  1.0
  O  O18  1  0.066  0.355  0.812  1.0
  O  O19  1  0.645  0.934  0.688  1.0
  O  O20  1  0.621  0.548  0.358  1.0
  O  O21  1  0.452  0.379  0.142  1.0
  O  O22  1  0.379  0.452  0.642  1.0
  O  O23  1  0.548  0.621  0.858  1.0
  O  O24  1  0.914  0.351  0.145  1.0
  O  O25  1  0.649  0.086  0.355  1.0
  O  O26  1  0.086  0.649  0.855  1.0
  O  O27  1  0.351  0.914  0.645  1.0
  F  F28  1  0.083  0.889  0.392  1.0
  F  F29  1  0.111  0.917  0.108  1.0
  F  F30  1  0.917  0.111  0.608  1.0
  F  F31  1  0.889  0.083  0.892  1.0
[/CIF]
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The crystal structure described by Mn2(PO4)F crystallizes in the monoclinic C2/c space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(4), two equivalent O(3), and two equivalent F(1) atoms to form distorted MnO4F2 pentagonal pyramids that share corners with two equivalent Mn(2)O4F2 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Mn(2)O4F2 octahedra, and edges with two equivalent Mn(1)O4F2 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 40-70°. In the second Mn site, Mn(2) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent F(1) atoms to form distorted MnO4F2 octahedra that share corners with two equivalent Mn(1)O4F2 pentagonal pyramids, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Mn(2)O4F2 octahedra, and edges with two equivalent Mn(1)O4F2 pentagonal pyramids. 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 four equivalent Mn(2)O4F2 octahedra and corners with four equivalent Mn(1)O4F2 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 46-57°. There are four inequivalent O sites. In the first O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Mn(1) and one P(1) atom. In the second O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one P(1) atom. In the third O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Mn(2) and one P(1) atom. In the fourth O site, O(2) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one P(1) atom. F(1) is bonded to two equivalent Mn(1) and two equivalent Mn(2) atoms to form distorted edge-sharing FMn4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn2PO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.570
_cell_length_b   7.570
_cell_length_c   10.242
_cell_angle_alpha   63.131
_cell_angle_beta   63.131
_cell_angle_gamma   51.703
_symmetry_Int_Tables_number   1
_cell_volume   398.283
_cell_formula_units_Z   4
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  0.211  0.677  0.995  1.0
  Mn  Mn1  1  0.323  0.789  0.505  1.0
  Mn  Mn2  1  0.789  0.323  0.005  1.0
  Mn  Mn3  1  0.677  0.211  0.495  1.0
  Mn  Mn4  1  0.051  0.260  0.649  1.0
  Mn  Mn5  1  0.740  0.949  0.851  1.0
  Mn  Mn6  1  0.949  0.740  0.351  1.0
  Mn  Mn7  1  0.260  0.051  0.149  1.0
  P  P8  1  0.230  0.418  0.806  1.0
  P  P9  1  0.582  0.770  0.694  1.0
  P  P10  1  0.770  0.582  0.194  1.0
  P  P11  1  0.418  0.230  0.306  1.0
  O  O12  1  0.775  0.612  0.583  1.0
  O  O13  1  0.388  0.225  0.917  1.0
  O  O14  1  0.225  0.388  0.417  1.0
  O  O15  1  0.612  0.775  0.083  1.0
  O  O16  1  0.934  0.645  0.188  1.0
  O  O17  1  0.355  0.066  0.312  1.0
  O  O18  1  0.066  0.355  0.812  1.0
  O  O19  1  0.645  0.934  0.688  1.0
  O  O20  1  0.621  0.548  0.358  1.0
  O  O21  1  0.452  0.379  0.142  1.0
  O  O22  1  0.379  0.452  0.642  1.0
  O  O23  1  0.548  0.621  0.858  1.0
  O  O24  1  0.914  0.351  0.145  1.0
  O  O25  1  0.649  0.086  0.355  1.0
  O  O26  1  0.086  0.649  0.855  1.0
  O  O27  1  0.351  0.914  0.645  1.0
  F  F28  1  0.083  0.889  0.392  1.0
  F  F29  1  0.111  0.917  0.108  1.0
  F  F30  1  0.917  0.111  0.608  1.0
  F  F31  1  0.889  0.083  0.892  1.0
[/CIF]
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