The compound described by Sr2Fe(PO4)3 crystallizes in the monoclinic C2/c space group. Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(6), and three equivalent O(5) atoms. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with four equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(1) and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 27°. In the second P site, P(2) is bonded to one O(2), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-44°. There are six inequivalent O sites. In the first O site, O(3) is bonded in a 3-coordinate geometry to one Sr(1), one Fe(1), and one P(2) atom. In the second O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Sr(1) and one P(1) atom. In the third O site, O(5) is bonded in a 1-coordinate geometry to three equivalent Sr(1) and one P(2) atom. In the fourth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Sr(1) and one P(2) atom. In the fifth O site, O(1) is bonded in a 2-coordinate geometry to one Sr(1), one Fe(1), and one P(1) atom. In the sixth O site, O(2) is bonded in a 3-coordinate geometry to one Sr(1), one Fe(1), and one P(2) atom. is represented by the CIF file [CIF]
data_Sr2Fe(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.156
_cell_length_b   8.156
_cell_length_c   9.080
_cell_angle_alpha   113.878
_cell_angle_beta   113.878
_cell_angle_gamma   92.724
_symmetry_Int_Tables_number   1
_cell_volume   488.605
_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
  Sr  Sr0  1  0.665  0.746  0.301  1.0
  Sr  Sr1  1  0.254  0.335  0.199  1.0
  Sr  Sr2  1  0.335  0.254  0.699  1.0
  Sr  Sr3  1  0.746  0.665  0.801  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  Fe  Fe5  1  0.500  0.000  0.000  1.0
  P  P6  1  0.969  0.031  0.250  1.0
  P  P7  1  0.031  0.969  0.750  1.0
  P  P8  1  0.633  0.249  0.451  1.0
  P  P9  1  0.751  0.367  0.049  1.0
  P  P10  1  0.367  0.751  0.549  1.0
  P  P11  1  0.249  0.633  0.951  1.0
  O  O12  1  0.029  0.235  0.400  1.0
  O  O13  1  0.765  0.971  0.100  1.0
  O  O14  1  0.971  0.765  0.600  1.0
  O  O15  1  0.235  0.029  0.900  1.0
  O  O16  1  0.801  0.420  0.551  1.0
  O  O17  1  0.580  0.199  0.949  1.0
  O  O18  1  0.199  0.580  0.449  1.0
  O  O19  1  0.420  0.801  0.051  1.0
  O  O20  1  0.806  0.467  0.256  1.0
  O  O21  1  0.533  0.194  0.244  1.0
  O  O22  1  0.194  0.533  0.744  1.0
  O  O23  1  0.467  0.806  0.756  1.0
  O  O24  1  0.972  0.887  0.320  1.0
  O  O25  1  0.113  0.028  0.180  1.0
  O  O26  1  0.028  0.113  0.680  1.0
  O  O27  1  0.887  0.972  0.820  1.0
  O  O28  1  0.499  0.319  0.530  1.0
  O  O29  1  0.681  0.501  0.970  1.0
  O  O30  1  0.501  0.681  0.470  1.0
  O  O31  1  0.319  0.499  0.030  1.0
  O  O32  1  0.696  0.083  0.476  1.0
  O  O33  1  0.917  0.304  0.024  1.0
  O  O34  1  0.304  0.917  0.524  1.0
  O  O35  1  0.083  0.696  0.976  1.0
[/CIF]
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The compound described by Sr2Fe(PO4)3 crystallizes in the monoclinic C2/c space group. Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(6), and three equivalent O(5) atoms. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with four equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(1) and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 27°. In the second P site, P(2) is bonded to one O(2), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-44°. There are six inequivalent O sites. In the first O site, O(3) is bonded in a 3-coordinate geometry to one Sr(1), one Fe(1), and one P(2) atom. In the second O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Sr(1) and one P(1) atom. In the third O site, O(5) is bonded in a 1-coordinate geometry to three equivalent Sr(1) and one P(2) atom. In the fourth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Sr(1) and one P(2) atom. In the fifth O site, O(1) is bonded in a 2-coordinate geometry to one Sr(1), one Fe(1), and one P(1) atom. In the sixth O site, O(2) is bonded in a 3-coordinate geometry to one Sr(1), one Fe(1), and one P(2) atom. is represented by the CIF file [CIF]
data_Sr2Fe(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.156
_cell_length_b   8.156
_cell_length_c   9.080
_cell_angle_alpha   113.878
_cell_angle_beta   113.878
_cell_angle_gamma   92.724
_symmetry_Int_Tables_number   1
_cell_volume   488.605
_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
  Sr  Sr0  1  0.665  0.746  0.301  1.0
  Sr  Sr1  1  0.254  0.335  0.199  1.0
  Sr  Sr2  1  0.335  0.254  0.699  1.0
  Sr  Sr3  1  0.746  0.665  0.801  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  Fe  Fe5  1  0.500  0.000  0.000  1.0
  P  P6  1  0.969  0.031  0.250  1.0
  P  P7  1  0.031  0.969  0.750  1.0
  P  P8  1  0.633  0.249  0.451  1.0
  P  P9  1  0.751  0.367  0.049  1.0
  P  P10  1  0.367  0.751  0.549  1.0
  P  P11  1  0.249  0.633  0.951  1.0
  O  O12  1  0.029  0.235  0.400  1.0
  O  O13  1  0.765  0.971  0.100  1.0
  O  O14  1  0.971  0.765  0.600  1.0
  O  O15  1  0.235  0.029  0.900  1.0
  O  O16  1  0.801  0.420  0.551  1.0
  O  O17  1  0.580  0.199  0.949  1.0
  O  O18  1  0.199  0.580  0.449  1.0
  O  O19  1  0.420  0.801  0.051  1.0
  O  O20  1  0.806  0.467  0.256  1.0
  O  O21  1  0.533  0.194  0.244  1.0
  O  O22  1  0.194  0.533  0.744  1.0
  O  O23  1  0.467  0.806  0.756  1.0
  O  O24  1  0.972  0.887  0.320  1.0
  O  O25  1  0.113  0.028  0.180  1.0
  O  O26  1  0.028  0.113  0.680  1.0
  O  O27  1  0.887  0.972  0.820  1.0
  O  O28  1  0.499  0.319  0.530  1.0
  O  O29  1  0.681  0.501  0.970  1.0
  O  O30  1  0.501  0.681  0.470  1.0
  O  O31  1  0.319  0.499  0.030  1.0
  O  O32  1  0.696  0.083  0.476  1.0
  O  O33  1  0.917  0.304  0.024  1.0
  O  O34  1  0.304  0.917  0.524  1.0
  O  O35  1  0.083  0.696  0.976  1.0
[/CIF]
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