The crystal structure described by MgFe3(PO4)3 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 4-coordinate geometry to one O(11), one O(3), one O(6), and one O(8) atom. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(5), one O(6), and one O(9) atom. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(12), one O(2), one O(3), one O(4), and one O(8) atom. In the third Fe site, Fe(3) is bonded to one O(10), one O(2), one O(5), and one O(7) atom to form FeO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(2), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Fe(3)O4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(10), one O(5), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(3)O4 tetrahedra. In the third P site, P(3) is bonded in a tetrahedral geometry to one O(11), one O(3), one O(6), and one O(8) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Fe(2), one Fe(3), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one Fe(2), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(3), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mg(1), one Fe(1), and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(2), and one P(3) atom. In the ninth O site, O(9) is bonded in a water-like geometry to one Fe(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a water-like geometry to one Fe(2) and one P(1) atom. is represented by the CIF card [CIF]
data_MgFe3(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.374
_cell_length_b   5.218
_cell_length_c   11.245
_cell_angle_alpha   84.493
_cell_angle_beta   90.151
_cell_angle_gamma   120.961
_symmetry_Int_Tables_number   1
_cell_volume   268.708
_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  0.010  0.995  0.836  1.0
  Fe  Fe1  1  0.518  0.448  0.043  1.0
  Fe  Fe2  1  0.066  0.546  0.627  1.0
  Fe  Fe3  1  0.390  0.003  0.334  1.0
  P  P4  1  0.516  0.532  0.503  1.0
  P  P5  1  0.986  0.472  0.165  1.0
  P  P6  1  0.507  0.998  0.834  1.0
  O  O7  1  0.190  0.353  0.148  1.0
  O  O8  1  0.480  0.810  0.465  1.0
  O  O9  1  0.218  0.792  0.775  1.0
  O  O10  1  0.838  0.647  0.520  1.0
  O  O11  1  0.671  0.196  0.202  1.0
  O  O12  1  0.425  0.204  0.894  1.0
  O  O13  1  0.397  0.319  0.404  1.0
  O  O14  1  0.780  0.166  0.746  1.0
  O  O15  1  0.951  0.626  0.046  1.0
  O  O16  1  0.081  0.684  0.264  1.0
  O  O17  1  0.609  0.828  0.923  1.0
  O  O18  1  0.328  0.379  0.621  1.0
[/CIF]
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The crystal structure described by MgFe3(PO4)3 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 4-coordinate geometry to one O(11), one O(3), one O(6), and one O(8) atom. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(5), one O(6), and one O(9) atom. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(12), one O(2), one O(3), one O(4), and one O(8) atom. In the third Fe site, Fe(3) is bonded to one O(10), one O(2), one O(5), and one O(7) atom to form FeO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(2), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Fe(3)O4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(10), one O(5), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(3)O4 tetrahedra. In the third P site, P(3) is bonded in a tetrahedral geometry to one O(11), one O(3), one O(6), and one O(8) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Fe(2), one Fe(3), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one Fe(2), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(3), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mg(1), one Fe(1), and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(2), and one P(3) atom. In the ninth O site, O(9) is bonded in a water-like geometry to one Fe(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a water-like geometry to one Fe(2) and one P(1) atom. is represented by the CIF card [CIF]
data_MgFe3(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.374
_cell_length_b   5.218
_cell_length_c   11.245
_cell_angle_alpha   84.493
_cell_angle_beta   90.151
_cell_angle_gamma   120.961
_symmetry_Int_Tables_number   1
_cell_volume   268.708
_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  0.010  0.995  0.836  1.0
  Fe  Fe1  1  0.518  0.448  0.043  1.0
  Fe  Fe2  1  0.066  0.546  0.627  1.0
  Fe  Fe3  1  0.390  0.003  0.334  1.0
  P  P4  1  0.516  0.532  0.503  1.0
  P  P5  1  0.986  0.472  0.165  1.0
  P  P6  1  0.507  0.998  0.834  1.0
  O  O7  1  0.190  0.353  0.148  1.0
  O  O8  1  0.480  0.810  0.465  1.0
  O  O9  1  0.218  0.792  0.775  1.0
  O  O10  1  0.838  0.647  0.520  1.0
  O  O11  1  0.671  0.196  0.202  1.0
  O  O12  1  0.425  0.204  0.894  1.0
  O  O13  1  0.397  0.319  0.404  1.0
  O  O14  1  0.780  0.166  0.746  1.0
  O  O15  1  0.951  0.626  0.046  1.0
  O  O16  1  0.081  0.684  0.264  1.0
  O  O17  1  0.609  0.828  0.923  1.0
  O  O18  1  0.328  0.379  0.621  1.0
[/CIF]
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