The material described by MgFe4(PS)4 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent Fe(1), two equivalent P(1), two equivalent P(2), and two equivalent S(2) atoms to form distorted MgFe2P4S2 hexagonal bipyramids that share corners with four equivalent S(1)Fe3P tetrahedra, corners with two equivalent P(1)MgFe3S trigonal bipyramids, and edges with four equivalent Fe(2)P3S3 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 7-coordinate geometry to one Mg(1), one P(1), two equivalent P(2), one S(1), and two equivalent S(2) atoms. In the second Fe site, Fe(2) is bonded to one P(2), two equivalent P(1), one S(2), and two equivalent S(1) atoms to form FeP3S3 octahedra that share corners with two equivalent S(1)Fe3P tetrahedra, corners with two equivalent P(1)MgFe3S trigonal bipyramids, edges with two equivalent Mg(1)Fe2P4S2 hexagonal bipyramids, and edges with two equivalent Fe(2)P3S3 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one Mg(1), one Fe(1), two equivalent Fe(2), and one S(1) atom to form distorted PMgFe3S trigonal bipyramids that share  a cornercorner with one Mg(1)Fe2P4S2 hexagonal bipyramid, corners with two equivalent Fe(2)P3S3 octahedra, corners with five equivalent S(1)Fe3P tetrahedra,  a cornercorner with one P(1)MgFe3S trigonal bipyramid, and  an edgeedge with one P(1)MgFe3S trigonal bipyramid. The corner-sharing octahedral tilt angles range from 68-72°. In the second P site, P(2) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(2), and two equivalent Fe(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Fe(1), two equivalent Fe(2), and one P(1) atom to form SFe3P tetrahedra that share corners with two equivalent Mg(1)Fe2P4S2 hexagonal bipyramids, corners with two equivalent Fe(2)P3S3 octahedra, corners with five equivalent P(1)MgFe3S trigonal bipyramids, and  an edgeedge with one S(1)Fe3P tetrahedra. The corner-sharing octahedral tilt angles range from 70-73°. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(2), and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe4(PS)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.556
_cell_length_b   5.825
_cell_length_c   5.871
_cell_angle_alpha   108.402
_cell_angle_beta   90.385
_cell_angle_gamma   90.600
_symmetry_Int_Tables_number   1
_cell_volume   180.270
_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
  Mg  Mg0  1  0.500  0.000  0.000  1.0
  Fe  Fe1  1  0.492  0.744  0.246  1.0
  Fe  Fe2  1  0.991  0.265  0.276  1.0
  Fe  Fe3  1  0.508  0.256  0.754  1.0
  Fe  Fe4  1  0.009  0.735  0.724  1.0
  P  P5  1  0.105  0.855  0.142  1.0
  P  P6  1  0.654  0.137  0.402  1.0
  P  P7  1  0.895  0.145  0.858  1.0
  P  P8  1  0.346  0.863  0.598  1.0
  S  S9  1  0.862  0.652  0.334  1.0
  S  S10  1  0.352  0.380  0.178  1.0
  S  S11  1  0.138  0.348  0.666  1.0
  S  S12  1  0.648  0.620  0.822  1.0
[/CIF]
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The material described by MgFe4(PS)4 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent Fe(1), two equivalent P(1), two equivalent P(2), and two equivalent S(2) atoms to form distorted MgFe2P4S2 hexagonal bipyramids that share corners with four equivalent S(1)Fe3P tetrahedra, corners with two equivalent P(1)MgFe3S trigonal bipyramids, and edges with four equivalent Fe(2)P3S3 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 7-coordinate geometry to one Mg(1), one P(1), two equivalent P(2), one S(1), and two equivalent S(2) atoms. In the second Fe site, Fe(2) is bonded to one P(2), two equivalent P(1), one S(2), and two equivalent S(1) atoms to form FeP3S3 octahedra that share corners with two equivalent S(1)Fe3P tetrahedra, corners with two equivalent P(1)MgFe3S trigonal bipyramids, edges with two equivalent Mg(1)Fe2P4S2 hexagonal bipyramids, and edges with two equivalent Fe(2)P3S3 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one Mg(1), one Fe(1), two equivalent Fe(2), and one S(1) atom to form distorted PMgFe3S trigonal bipyramids that share  a cornercorner with one Mg(1)Fe2P4S2 hexagonal bipyramid, corners with two equivalent Fe(2)P3S3 octahedra, corners with five equivalent S(1)Fe3P tetrahedra,  a cornercorner with one P(1)MgFe3S trigonal bipyramid, and  an edgeedge with one P(1)MgFe3S trigonal bipyramid. The corner-sharing octahedral tilt angles range from 68-72°. In the second P site, P(2) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(2), and two equivalent Fe(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Fe(1), two equivalent Fe(2), and one P(1) atom to form SFe3P tetrahedra that share corners with two equivalent Mg(1)Fe2P4S2 hexagonal bipyramids, corners with two equivalent Fe(2)P3S3 octahedra, corners with five equivalent P(1)MgFe3S trigonal bipyramids, and  an edgeedge with one S(1)Fe3P tetrahedra. The corner-sharing octahedral tilt angles range from 70-73°. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(2), and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe4(PS)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.556
_cell_length_b   5.825
_cell_length_c   5.871
_cell_angle_alpha   108.402
_cell_angle_beta   90.385
_cell_angle_gamma   90.600
_symmetry_Int_Tables_number   1
_cell_volume   180.270
_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
  Mg  Mg0  1  0.500  0.000  0.000  1.0
  Fe  Fe1  1  0.492  0.744  0.246  1.0
  Fe  Fe2  1  0.991  0.265  0.276  1.0
  Fe  Fe3  1  0.508  0.256  0.754  1.0
  Fe  Fe4  1  0.009  0.735  0.724  1.0
  P  P5  1  0.105  0.855  0.142  1.0
  P  P6  1  0.654  0.137  0.402  1.0
  P  P7  1  0.895  0.145  0.858  1.0
  P  P8  1  0.346  0.863  0.598  1.0
  S  S9  1  0.862  0.652  0.334  1.0
  S  S10  1  0.352  0.380  0.178  1.0
  S  S11  1  0.138  0.348  0.666  1.0
  S  S12  1  0.648  0.620  0.822  1.0
[/CIF]
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