The material described by MnFe4Si3 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Amm2 space group. Mn(1) is bonded in a 15-coordinate geometry to one Mn(1), one Fe(2), two equivalent Fe(3), two equivalent Fe(4), four equivalent Fe(1), one Si(2), two equivalent Si(1), and two equivalent Si(3) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 8-coordinate geometry to two equivalent Mn(1), two equivalent Fe(1), one Si(2), one Si(4), two equivalent Si(1), and two equivalent Si(3) atoms. In the second Fe site, Fe(2) is bonded in a 7-coordinate geometry to two equivalent Mn(1), one Si(2), two equivalent Si(1), and two equivalent Si(4) atoms. In the third Fe site, Fe(3) is bonded in a 7-coordinate geometry to two equivalent Mn(1), one Si(4), two equivalent Si(1), and two equivalent Si(3) atoms. In the fourth Fe site, Fe(4) is bonded in a 9-coordinate geometry to four equivalent Mn(1), one Si(4), two equivalent Si(2), and two equivalent Si(3) atoms. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Mn(1), one Fe(2), two equivalent Fe(3), and four equivalent Fe(1) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Mn(1), one Fe(2), two equivalent Fe(4), and four equivalent Fe(1) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to two equivalent Mn(1), one Fe(4), two equivalent Fe(3), and four equivalent Fe(1) atoms. In the fourth Si site, Si(4) is bonded in a 9-coordinate geometry to one Fe(4), two equivalent Fe(2), two equivalent Fe(3), and four equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnFe4Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.715
_cell_length_b   6.715
_cell_length_c   4.690
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.435
_symmetry_Int_Tables_number   1
_cell_volume   184.155
_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  0.001  0.230  0.000  1.0
  Mn  Mn1  1  0.230  0.001  0.000  1.0
  Fe  Fe2  1  0.331  0.667  0.250  1.0
  Fe  Fe3  1  0.667  0.331  0.250  1.0
  Fe  Fe4  1  0.667  0.331  0.750  1.0
  Fe  Fe5  1  0.331  0.667  0.750  1.0
  Fe  Fe6  1  0.763  0.763  0.000  1.0
  Fe  Fe7  1  1.000  0.761  0.500  1.0
  Fe  Fe8  1  0.761  1.000  0.500  1.0
  Fe  Fe9  1  0.247  0.247  0.500  1.0
  Si  Si10  1  0.996  0.598  0.000  1.0
  Si  Si11  1  0.598  0.996  0.000  1.0
  Si  Si12  1  0.407  0.407  0.000  1.0
  Si  Si13  1  0.000  0.395  0.500  1.0
  Si  Si14  1  0.395  0.000  0.500  1.0
  Si  Si15  1  0.606  0.606  0.500  1.0
[/CIF]
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The material described by MnFe4Si3 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Amm2 space group. Mn(1) is bonded in a 15-coordinate geometry to one Mn(1), one Fe(2), two equivalent Fe(3), two equivalent Fe(4), four equivalent Fe(1), one Si(2), two equivalent Si(1), and two equivalent Si(3) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 8-coordinate geometry to two equivalent Mn(1), two equivalent Fe(1), one Si(2), one Si(4), two equivalent Si(1), and two equivalent Si(3) atoms. In the second Fe site, Fe(2) is bonded in a 7-coordinate geometry to two equivalent Mn(1), one Si(2), two equivalent Si(1), and two equivalent Si(4) atoms. In the third Fe site, Fe(3) is bonded in a 7-coordinate geometry to two equivalent Mn(1), one Si(4), two equivalent Si(1), and two equivalent Si(3) atoms. In the fourth Fe site, Fe(4) is bonded in a 9-coordinate geometry to four equivalent Mn(1), one Si(4), two equivalent Si(2), and two equivalent Si(3) atoms. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Mn(1), one Fe(2), two equivalent Fe(3), and four equivalent Fe(1) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Mn(1), one Fe(2), two equivalent Fe(4), and four equivalent Fe(1) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to two equivalent Mn(1), one Fe(4), two equivalent Fe(3), and four equivalent Fe(1) atoms. In the fourth Si site, Si(4) is bonded in a 9-coordinate geometry to one Fe(4), two equivalent Fe(2), two equivalent Fe(3), and four equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnFe4Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.715
_cell_length_b   6.715
_cell_length_c   4.690
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.435
_symmetry_Int_Tables_number   1
_cell_volume   184.155
_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  0.001  0.230  0.000  1.0
  Mn  Mn1  1  0.230  0.001  0.000  1.0
  Fe  Fe2  1  0.331  0.667  0.250  1.0
  Fe  Fe3  1  0.667  0.331  0.250  1.0
  Fe  Fe4  1  0.667  0.331  0.750  1.0
  Fe  Fe5  1  0.331  0.667  0.750  1.0
  Fe  Fe6  1  0.763  0.763  0.000  1.0
  Fe  Fe7  1  1.000  0.761  0.500  1.0
  Fe  Fe8  1  0.761  1.000  0.500  1.0
  Fe  Fe9  1  0.247  0.247  0.500  1.0
  Si  Si10  1  0.996  0.598  0.000  1.0
  Si  Si11  1  0.598  0.996  0.000  1.0
  Si  Si12  1  0.407  0.407  0.000  1.0
  Si  Si13  1  0.000  0.395  0.500  1.0
  Si  Si14  1  0.395  0.000  0.500  1.0
  Si  Si15  1  0.606  0.606  0.500  1.0
[/CIF]
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