The crystal structure described by MnFe(PO4)2 crystallizes in the orthorhombic Pmc2_1 space group. Mn(1) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent O(6) atoms to form distorted MnO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-50°. Fe(1) is bonded to one O(2), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form distorted FeO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-50°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), and two equivalent O(5) atoms to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. In the second P site, P(2) is bonded to one O(1), one O(3), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and  an edgeedge with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. There are six 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(2) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Mn(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(1), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(1), one Fe(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnFe(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.889
_cell_length_b   9.922
_cell_length_c   5.974
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   289.806
_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  0.067  0.717  0.750  1.0
  Mn  Mn1  1  0.433  0.217  0.750  1.0
  Fe  Fe2  1  0.958  0.278  0.250  1.0
  Fe  Fe3  1  0.542  0.778  0.250  1.0
  P  P4  1  0.410  0.098  0.250  1.0
  P  P5  1  0.090  0.598  0.250  1.0
  P  P6  1  0.915  0.400  0.750  1.0
  P  P7  1  0.585  0.900  0.750  1.0
  O  O8  1  0.641  0.053  0.750  1.0
  O  O9  1  0.859  0.553  0.750  1.0
  O  O10  1  0.718  0.122  0.250  1.0
  O  O11  1  0.782  0.622  0.250  1.0
  O  O12  1  0.229  0.380  0.750  1.0
  O  O13  1  0.271  0.880  0.750  1.0
  O  O14  1  0.157  0.448  0.250  1.0
  O  O15  1  0.343  0.948  0.250  1.0
  O  O16  1  0.261  0.172  0.050  1.0
  O  O17  1  0.261  0.172  0.450  1.0
  O  O18  1  0.239  0.672  0.050  1.0
  O  O19  1  0.239  0.672  0.450  1.0
  O  O20  1  0.774  0.330  0.546  1.0
  O  O21  1  0.774  0.330  0.954  1.0
  O  O22  1  0.726  0.830  0.546  1.0
  O  O23  1  0.726  0.830  0.954  1.0
[/CIF]
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The crystal structure described by MnFe(PO4)2 crystallizes in the orthorhombic Pmc2_1 space group. Mn(1) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent O(6) atoms to form distorted MnO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-50°. Fe(1) is bonded to one O(2), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form distorted FeO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-50°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), and two equivalent O(5) atoms to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. In the second P site, P(2) is bonded to one O(1), one O(3), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and  an edgeedge with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. There are six 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(2) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Mn(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(1), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(1), one Fe(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnFe(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.889
_cell_length_b   9.922
_cell_length_c   5.974
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   289.806
_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  0.067  0.717  0.750  1.0
  Mn  Mn1  1  0.433  0.217  0.750  1.0
  Fe  Fe2  1  0.958  0.278  0.250  1.0
  Fe  Fe3  1  0.542  0.778  0.250  1.0
  P  P4  1  0.410  0.098  0.250  1.0
  P  P5  1  0.090  0.598  0.250  1.0
  P  P6  1  0.915  0.400  0.750  1.0
  P  P7  1  0.585  0.900  0.750  1.0
  O  O8  1  0.641  0.053  0.750  1.0
  O  O9  1  0.859  0.553  0.750  1.0
  O  O10  1  0.718  0.122  0.250  1.0
  O  O11  1  0.782  0.622  0.250  1.0
  O  O12  1  0.229  0.380  0.750  1.0
  O  O13  1  0.271  0.880  0.750  1.0
  O  O14  1  0.157  0.448  0.250  1.0
  O  O15  1  0.343  0.948  0.250  1.0
  O  O16  1  0.261  0.172  0.050  1.0
  O  O17  1  0.261  0.172  0.450  1.0
  O  O18  1  0.239  0.672  0.050  1.0
  O  O19  1  0.239  0.672  0.450  1.0
  O  O20  1  0.774  0.330  0.546  1.0
  O  O21  1  0.774  0.330  0.954  1.0
  O  O22  1  0.726  0.830  0.546  1.0
  O  O23  1  0.726  0.830  0.954  1.0
[/CIF]
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