The compound described by Ce2Fe12P7 crystallizes in the hexagonal P-6 space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 18-coordinate geometry to three equivalent Fe(1), three equivalent Fe(2), six equivalent Fe(3), and six equivalent P(2) atoms. In the second Ce site, Ce(2) is bonded in a 15-coordinate geometry to three equivalent Fe(3), six equivalent Fe(1), and six equivalent P(1) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Ce(1), two equivalent Ce(2), two equivalent P(1), and two equivalent P(2) atoms to form distorted FeCe3P4 tetrahedra that share corners with four equivalent Fe(3)Ce3P4 tetrahedra, corners with four equivalent Fe(2)CeP4 tetrahedra, corners with six equivalent Fe(1)Ce3P4 tetrahedra,  an edgeedge with one Fe(2)CeP4 tetrahedra, edges with two equivalent Fe(1)Ce3P4 tetrahedra, edges with four equivalent Fe(3)Ce3P4 tetrahedra,  a faceface with one Fe(2)CeP4 tetrahedra, faces with two equivalent Fe(1)Ce3P4 tetrahedra, and faces with two equivalent Fe(3)Ce3P4 tetrahedra. In the second Fe site, Fe(2) is bonded to one Ce(1), one P(1), one P(3), and two equivalent P(2) atoms to form distorted FeCeP4 tetrahedra that share corners with two equivalent Fe(3)Ce3P4 tetrahedra, corners with four equivalent Fe(1)Ce3P4 tetrahedra, corners with six equivalent Fe(2)CeP4 tetrahedra,  an edgeedge with one Fe(1)Ce3P4 tetrahedra, edges with two equivalent Fe(3)Ce3P4 tetrahedra,  a faceface with one Fe(1)Ce3P4 tetrahedra, and faces with two equivalent Fe(3)Ce3P4 tetrahedra. In the third Fe site, Fe(3) is bonded to one Ce(2), two equivalent Ce(1), two equivalent P(1), and two equivalent P(2) atoms to form distorted FeCe3P4 tetrahedra that share corners with two equivalent Fe(2)CeP4 tetrahedra, corners with four equivalent Fe(1)Ce3P4 tetrahedra, corners with six equivalent Fe(3)Ce3P4 tetrahedra, edges with two equivalent Fe(3)Ce3P4 tetrahedra, edges with two equivalent Fe(2)CeP4 tetrahedra, edges with four equivalent Fe(1)Ce3P4 tetrahedra, faces with two equivalent Fe(1)Ce3P4 tetrahedra, faces with two equivalent Fe(3)Ce3P4 tetrahedra, and faces with two equivalent Fe(2)CeP4 tetrahedra. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one P(2), two equivalent P(1), and two equivalent P(3) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to two equivalent Ce(2), one Fe(2), two equivalent Fe(1), two equivalent Fe(3), and two equivalent Fe(4) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Ce(1), one Fe(4), two equivalent Fe(1), two equivalent Fe(2), and two equivalent Fe(3) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to three equivalent Fe(2) and six equivalent Fe(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ce2Fe12P7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.987
_cell_length_b   8.987
_cell_length_c   3.736
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.998
_symmetry_Int_Tables_number   1
_cell_volume   261.279
_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
  Ce  Ce0  1  1.000  1.000  0.000  1.0
  Ce  Ce1  1  0.333  0.667  0.500  1.0
  Fe  Fe2  1  0.089  0.394  0.000  1.0
  Fe  Fe3  1  0.305  0.911  0.000  1.0
  Fe  Fe4  1  0.606  0.695  0.000  1.0
  Fe  Fe5  1  0.819  0.611  0.000  1.0
  Fe  Fe6  1  0.792  0.181  1.000  1.0
  Fe  Fe7  1  0.389  0.208  1.000  1.0
  Fe  Fe8  1  0.047  0.765  0.500  1.0
  Fe  Fe9  1  0.718  0.953  0.500  1.0
  Fe  Fe10  1  0.235  0.282  0.500  1.0
  Fe  Fe11  1  0.879  0.431  0.500  1.0
  Fe  Fe12  1  0.552  0.121  0.500  1.0
  Fe  Fe13  1  0.569  0.448  0.500  1.0
  P  P14  1  0.078  0.643  1.000  1.0
  P  P15  1  0.565  0.922  0.000  1.0
  P  P16  1  0.357  0.435  0.000  1.0
  P  P17  1  0.775  0.735  0.500  1.0
  P  P18  1  0.960  0.225  0.500  1.0
  P  P19  1  0.265  0.040  0.500  1.0
  P  P20  1  0.667  0.333  0.000  1.0
[/CIF]
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The compound described by Ce2Fe12P7 crystallizes in the hexagonal P-6 space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 18-coordinate geometry to three equivalent Fe(1), three equivalent Fe(2), six equivalent Fe(3), and six equivalent P(2) atoms. In the second Ce site, Ce(2) is bonded in a 15-coordinate geometry to three equivalent Fe(3), six equivalent Fe(1), and six equivalent P(1) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Ce(1), two equivalent Ce(2), two equivalent P(1), and two equivalent P(2) atoms to form distorted FeCe3P4 tetrahedra that share corners with four equivalent Fe(3)Ce3P4 tetrahedra, corners with four equivalent Fe(2)CeP4 tetrahedra, corners with six equivalent Fe(1)Ce3P4 tetrahedra,  an edgeedge with one Fe(2)CeP4 tetrahedra, edges with two equivalent Fe(1)Ce3P4 tetrahedra, edges with four equivalent Fe(3)Ce3P4 tetrahedra,  a faceface with one Fe(2)CeP4 tetrahedra, faces with two equivalent Fe(1)Ce3P4 tetrahedra, and faces with two equivalent Fe(3)Ce3P4 tetrahedra. In the second Fe site, Fe(2) is bonded to one Ce(1), one P(1), one P(3), and two equivalent P(2) atoms to form distorted FeCeP4 tetrahedra that share corners with two equivalent Fe(3)Ce3P4 tetrahedra, corners with four equivalent Fe(1)Ce3P4 tetrahedra, corners with six equivalent Fe(2)CeP4 tetrahedra,  an edgeedge with one Fe(1)Ce3P4 tetrahedra, edges with two equivalent Fe(3)Ce3P4 tetrahedra,  a faceface with one Fe(1)Ce3P4 tetrahedra, and faces with two equivalent Fe(3)Ce3P4 tetrahedra. In the third Fe site, Fe(3) is bonded to one Ce(2), two equivalent Ce(1), two equivalent P(1), and two equivalent P(2) atoms to form distorted FeCe3P4 tetrahedra that share corners with two equivalent Fe(2)CeP4 tetrahedra, corners with four equivalent Fe(1)Ce3P4 tetrahedra, corners with six equivalent Fe(3)Ce3P4 tetrahedra, edges with two equivalent Fe(3)Ce3P4 tetrahedra, edges with two equivalent Fe(2)CeP4 tetrahedra, edges with four equivalent Fe(1)Ce3P4 tetrahedra, faces with two equivalent Fe(1)Ce3P4 tetrahedra, faces with two equivalent Fe(3)Ce3P4 tetrahedra, and faces with two equivalent Fe(2)CeP4 tetrahedra. In the fourth Fe site, Fe(4) is bonded in a 5-coordinate geometry to one P(2), two equivalent P(1), and two equivalent P(3) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to two equivalent Ce(2), one Fe(2), two equivalent Fe(1), two equivalent Fe(3), and two equivalent Fe(4) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Ce(1), one Fe(4), two equivalent Fe(1), two equivalent Fe(2), and two equivalent Fe(3) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to three equivalent Fe(2) and six equivalent Fe(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ce2Fe12P7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.987
_cell_length_b   8.987
_cell_length_c   3.736
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.998
_symmetry_Int_Tables_number   1
_cell_volume   261.279
_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
  Ce  Ce0  1  1.000  1.000  0.000  1.0
  Ce  Ce1  1  0.333  0.667  0.500  1.0
  Fe  Fe2  1  0.089  0.394  0.000  1.0
  Fe  Fe3  1  0.305  0.911  0.000  1.0
  Fe  Fe4  1  0.606  0.695  0.000  1.0
  Fe  Fe5  1  0.819  0.611  0.000  1.0
  Fe  Fe6  1  0.792  0.181  1.000  1.0
  Fe  Fe7  1  0.389  0.208  1.000  1.0
  Fe  Fe8  1  0.047  0.765  0.500  1.0
  Fe  Fe9  1  0.718  0.953  0.500  1.0
  Fe  Fe10  1  0.235  0.282  0.500  1.0
  Fe  Fe11  1  0.879  0.431  0.500  1.0
  Fe  Fe12  1  0.552  0.121  0.500  1.0
  Fe  Fe13  1  0.569  0.448  0.500  1.0
  P  P14  1  0.078  0.643  1.000  1.0
  P  P15  1  0.565  0.922  0.000  1.0
  P  P16  1  0.357  0.435  0.000  1.0
  P  P17  1  0.775  0.735  0.500  1.0
  P  P18  1  0.960  0.225  0.500  1.0
  P  P19  1  0.265  0.040  0.500  1.0
  P  P20  1  0.667  0.333  0.000  1.0
[/CIF]
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