The structure described by MnFe2(PO9)2 crystallizes in the triclinic P-1 space group. Mn(1) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(9) atoms to form distorted FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. 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  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-51°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 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 Fe(2) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Fe(1) and one O(8) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Mn(1) and one O(7) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Mn(1) and one O(6) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one O(5) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(2) atom. is represented by the CIF file [CIF]
data_MnFe2(PO9)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.412
_cell_length_b   7.076
_cell_length_c   9.961
_cell_angle_alpha   96.422
_cell_angle_beta   101.373
_cell_angle_gamma   109.566
_symmetry_Int_Tables_number   1
_cell_volume   345.822
_cell_formula_units_Z   1
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  0.500  0.500  0.500  1.0
  Fe  Fe1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.000  0.500  0.000  1.0
  P  P3  1  0.495  0.412  0.177  1.0
  P  P4  1  0.505  0.588  0.823  1.0
  O  O5  1  0.587  0.416  0.338  1.0
  O  O6  1  0.413  0.584  0.662  1.0
  O  O7  1  0.749  0.513  0.129  1.0
  O  O8  1  0.251  0.487  0.871  1.0
  O  O9  1  0.350  0.183  0.104  1.0
  O  O10  1  0.650  0.817  0.896  1.0
  O  O11  1  0.296  0.528  0.161  1.0
  O  O12  1  0.704  0.472  0.839  1.0
  O  O13  1  0.866  0.959  0.219  1.0
  O  O14  1  0.134  0.041  0.781  1.0
  O  O15  1  0.194  0.239  0.467  1.0
  O  O16  1  0.806  0.761  0.533  1.0
  O  O17  1  0.114  0.372  0.407  1.0
  O  O18  1  0.886  0.628  0.593  1.0
  O  O19  1  0.650  0.958  0.242  1.0
  O  O20  1  0.350  0.042  0.758  1.0
  O  O21  1  0.118  0.791  0.017  1.0
  O  O22  1  0.882  0.209  0.983  1.0
[/CIF]
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The structure described by MnFe2(PO9)2 crystallizes in the triclinic P-1 space group. Mn(1) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(9) atoms to form distorted FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. 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  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-51°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 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 Fe(2) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Fe(1) and one O(8) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Mn(1) and one O(7) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Mn(1) and one O(6) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one O(5) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(2) atom. is represented by the CIF file [CIF]
data_MnFe2(PO9)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.412
_cell_length_b   7.076
_cell_length_c   9.961
_cell_angle_alpha   96.422
_cell_angle_beta   101.373
_cell_angle_gamma   109.566
_symmetry_Int_Tables_number   1
_cell_volume   345.822
_cell_formula_units_Z   1
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  0.500  0.500  0.500  1.0
  Fe  Fe1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.000  0.500  0.000  1.0
  P  P3  1  0.495  0.412  0.177  1.0
  P  P4  1  0.505  0.588  0.823  1.0
  O  O5  1  0.587  0.416  0.338  1.0
  O  O6  1  0.413  0.584  0.662  1.0
  O  O7  1  0.749  0.513  0.129  1.0
  O  O8  1  0.251  0.487  0.871  1.0
  O  O9  1  0.350  0.183  0.104  1.0
  O  O10  1  0.650  0.817  0.896  1.0
  O  O11  1  0.296  0.528  0.161  1.0
  O  O12  1  0.704  0.472  0.839  1.0
  O  O13  1  0.866  0.959  0.219  1.0
  O  O14  1  0.134  0.041  0.781  1.0
  O  O15  1  0.194  0.239  0.467  1.0
  O  O16  1  0.806  0.761  0.533  1.0
  O  O17  1  0.114  0.372  0.407  1.0
  O  O18  1  0.886  0.628  0.593  1.0
  O  O19  1  0.650  0.958  0.242  1.0
  O  O20  1  0.350  0.042  0.758  1.0
  O  O21  1  0.118  0.791  0.017  1.0
  O  O22  1  0.882  0.209  0.983  1.0
[/CIF]
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