The material described by MnFe3P2 crystallizes in the monoclinic Pm space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 11-coordinate geometry to two equivalent Fe(4), two equivalent Fe(7), two equivalent Fe(8), one P(5), two equivalent P(2), and two equivalent P(3) atoms. In the second Mn site, Mn(2) is bonded in a 11-coordinate geometry to two equivalent Fe(5), two equivalent Fe(6), two equivalent Fe(9), one P(6), two equivalent P(1), and two equivalent P(4) atoms. In the third Mn site, Mn(3) is bonded in a 11-coordinate geometry to two equivalent Fe(4), two equivalent Fe(6), two equivalent Fe(8), one P(5), two equivalent P(1), and two equivalent P(3) atoms. There are nine inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one P(6), two equivalent P(2), and two equivalent P(4) atoms. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one P(6), two equivalent P(1), and two equivalent P(3) atoms. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one P(5), two equivalent P(2), and two equivalent P(4) atoms. In the fourth Fe site, Fe(4) is bonded in a 4-coordinate geometry to two equivalent Mn(1), two equivalent Mn(3), one P(2), one P(3), and two equivalent P(5) atoms. In the fifth Fe site, Fe(5) is bonded in a 4-coordinate geometry to two equivalent Mn(2), one P(1), one P(4), and two equivalent P(6) atoms. In the sixth Fe site, Fe(6) is bonded in a 4-coordinate geometry to two equivalent Mn(2), two equivalent Mn(3), one P(1), one P(3), and two equivalent P(6) atoms. In the seventh Fe site, Fe(7) is bonded to two equivalent Mn(1), one P(2), one P(4), and two equivalent P(5) atoms to form distorted edge-sharing FeMn2P4 tetrahedra. In the eighth Fe site, Fe(8) is bonded in a 4-coordinate geometry to two equivalent Mn(1), two equivalent Mn(3), one P(1), one P(3), and two equivalent P(5) atoms. In the ninth Fe site, Fe(9) is bonded in a 4-coordinate geometry to two equivalent Mn(2), one P(2), one P(4), and two equivalent P(6) atoms. There are six inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to two equivalent Mn(2), two equivalent Mn(3), one Fe(5), one Fe(6), one Fe(8), and two equivalent Fe(2) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Mn(1), one Fe(4), one Fe(7), one Fe(9), two equivalent Fe(1), and two equivalent Fe(3) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to two equivalent Mn(1), two equivalent Mn(3), one Fe(4), one Fe(6), one Fe(8), and two equivalent Fe(2) atoms. In the fourth P site, P(4) is bonded in a 9-coordinate geometry to two equivalent Mn(2), one Fe(5), one Fe(7), one Fe(9), two equivalent Fe(1), and two equivalent Fe(3) atoms. In the fifth P site, P(5) is bonded in a 9-coordinate geometry to one Mn(1), one Mn(3), one Fe(3), two equivalent Fe(4), two equivalent Fe(7), and two equivalent Fe(8) atoms. In the sixth P site, P(6) is bonded in a 9-coordinate geometry to one Mn(2), one Fe(1), one Fe(2), two equivalent Fe(5), two equivalent Fe(6), and two equivalent Fe(9) atoms. is represented by the CIF file [CIF]
data_MnFe3P2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.386
_cell_length_b   5.900
_cell_length_c   10.253
_cell_angle_alpha   89.850
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   204.806
_cell_formula_units_Z   3
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  0.408  0.999  1.0
  Mn  Mn1  1  0.500  0.909  0.502  1.0
  Mn  Mn2  1  0.500  0.797  0.205  1.0
  Fe  Fe3  1  0.500  0.297  0.704  1.0
  Fe  Fe4  1  0.500  0.295  0.297  1.0
  Fe  Fe5  1  0.500  0.796  0.795  1.0
  Fe  Fe6  1  0.000  0.746  0.999  1.0
  Fe  Fe7  1  0.000  0.246  0.501  1.0
  Fe  Fe8  1  0.000  0.626  0.374  1.0
  Fe  Fe9  1  0.000  0.128  0.872  1.0
  Fe  Fe10  1  0.000  0.127  0.127  1.0
  Fe  Fe11  1  0.000  0.627  0.628  1.0
  P  P12  1  0.000  0.002  0.336  1.0
  P  P13  1  0.000  0.501  0.833  1.0
  P  P14  1  0.000  0.502  0.167  1.0
  P  P15  1  0.000  0.002  0.668  1.0
  P  P16  1  0.500  0.995  0.994  1.0
  P  P17  1  0.500  0.494  0.501  1.0
[/CIF]
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The material described by MnFe3P2 crystallizes in the monoclinic Pm space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 11-coordinate geometry to two equivalent Fe(4), two equivalent Fe(7), two equivalent Fe(8), one P(5), two equivalent P(2), and two equivalent P(3) atoms. In the second Mn site, Mn(2) is bonded in a 11-coordinate geometry to two equivalent Fe(5), two equivalent Fe(6), two equivalent Fe(9), one P(6), two equivalent P(1), and two equivalent P(4) atoms. In the third Mn site, Mn(3) is bonded in a 11-coordinate geometry to two equivalent Fe(4), two equivalent Fe(6), two equivalent Fe(8), one P(5), two equivalent P(1), and two equivalent P(3) atoms. There are nine inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one P(6), two equivalent P(2), and two equivalent P(4) atoms. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one P(6), two equivalent P(1), and two equivalent P(3) atoms. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one P(5), two equivalent P(2), and two equivalent P(4) atoms. In the fourth Fe site, Fe(4) is bonded in a 4-coordinate geometry to two equivalent Mn(1), two equivalent Mn(3), one P(2), one P(3), and two equivalent P(5) atoms. In the fifth Fe site, Fe(5) is bonded in a 4-coordinate geometry to two equivalent Mn(2), one P(1), one P(4), and two equivalent P(6) atoms. In the sixth Fe site, Fe(6) is bonded in a 4-coordinate geometry to two equivalent Mn(2), two equivalent Mn(3), one P(1), one P(3), and two equivalent P(6) atoms. In the seventh Fe site, Fe(7) is bonded to two equivalent Mn(1), one P(2), one P(4), and two equivalent P(5) atoms to form distorted edge-sharing FeMn2P4 tetrahedra. In the eighth Fe site, Fe(8) is bonded in a 4-coordinate geometry to two equivalent Mn(1), two equivalent Mn(3), one P(1), one P(3), and two equivalent P(5) atoms. In the ninth Fe site, Fe(9) is bonded in a 4-coordinate geometry to two equivalent Mn(2), one P(2), one P(4), and two equivalent P(6) atoms. There are six inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to two equivalent Mn(2), two equivalent Mn(3), one Fe(5), one Fe(6), one Fe(8), and two equivalent Fe(2) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Mn(1), one Fe(4), one Fe(7), one Fe(9), two equivalent Fe(1), and two equivalent Fe(3) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to two equivalent Mn(1), two equivalent Mn(3), one Fe(4), one Fe(6), one Fe(8), and two equivalent Fe(2) atoms. In the fourth P site, P(4) is bonded in a 9-coordinate geometry to two equivalent Mn(2), one Fe(5), one Fe(7), one Fe(9), two equivalent Fe(1), and two equivalent Fe(3) atoms. In the fifth P site, P(5) is bonded in a 9-coordinate geometry to one Mn(1), one Mn(3), one Fe(3), two equivalent Fe(4), two equivalent Fe(7), and two equivalent Fe(8) atoms. In the sixth P site, P(6) is bonded in a 9-coordinate geometry to one Mn(2), one Fe(1), one Fe(2), two equivalent Fe(5), two equivalent Fe(6), and two equivalent Fe(9) atoms. is represented by the CIF file [CIF]
data_MnFe3P2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.386
_cell_length_b   5.900
_cell_length_c   10.253
_cell_angle_alpha   89.850
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   204.806
_cell_formula_units_Z   3
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  0.408  0.999  1.0
  Mn  Mn1  1  0.500  0.909  0.502  1.0
  Mn  Mn2  1  0.500  0.797  0.205  1.0
  Fe  Fe3  1  0.500  0.297  0.704  1.0
  Fe  Fe4  1  0.500  0.295  0.297  1.0
  Fe  Fe5  1  0.500  0.796  0.795  1.0
  Fe  Fe6  1  0.000  0.746  0.999  1.0
  Fe  Fe7  1  0.000  0.246  0.501  1.0
  Fe  Fe8  1  0.000  0.626  0.374  1.0
  Fe  Fe9  1  0.000  0.128  0.872  1.0
  Fe  Fe10  1  0.000  0.127  0.127  1.0
  Fe  Fe11  1  0.000  0.627  0.628  1.0
  P  P12  1  0.000  0.002  0.336  1.0
  P  P13  1  0.000  0.501  0.833  1.0
  P  P14  1  0.000  0.502  0.167  1.0
  P  P15  1  0.000  0.002  0.668  1.0
  P  P16  1  0.500  0.995  0.994  1.0
  P  P17  1  0.500  0.494  0.501  1.0
[/CIF]
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