The compound described by Th5Fe19P12 crystallizes in the monoclinic C2/m space group. There are three inequivalent Th sites. In the first Th site, Th(1) is bonded in a 16-coordinate geometry to two equivalent Fe(5), four equivalent Fe(10), four equivalent Fe(9), two equivalent P(3), and four equivalent P(6) atoms. In the second Th site, Th(2) is bonded in a 16-coordinate geometry to one Fe(3), one Fe(4), two equivalent Fe(5), two equivalent Fe(7), two equivalent Fe(8), two equivalent Fe(9), two equivalent P(1), two equivalent P(5), and two equivalent P(6) atoms. In the third Th site, Th(3) is bonded in a 16-coordinate geometry to one Fe(1), one Fe(10), one Fe(8), two equivalent Fe(3), two equivalent Fe(4), three equivalent Fe(2), two equivalent P(2), two equivalent P(3), and two equivalent P(4) atoms. There are ten inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Th(3), one P(5), and three equivalent P(4) atoms to form distorted FeThP4 tetrahedra that share  a cornercorner with one Fe(3)Th3P4 tetrahedra,  a cornercorner with one Fe(9)Th4P4 tetrahedra, corners with two equivalent Fe(2)Th3P4 tetrahedra, corners with two equivalent Fe(8)Th3P4 tetrahedra, corners with two equivalent Fe(1)ThP4 tetrahedra, edges with two equivalent Fe(2)Th3P4 tetrahedra, edges with two equivalent Fe(1)ThP4 tetrahedra, and faces with two equivalent Fe(3)Th3P4 tetrahedra. In the second Fe site, Fe(2) is bonded to three equivalent Th(3), one P(4), and three equivalent P(2) atoms to form distorted FeTh3P4 tetrahedra that share corners with two equivalent Fe(8)Th3P4 tetrahedra, corners with two equivalent Fe(1)ThP4 tetrahedra, corners with four equivalent Fe(3)Th3P4 tetrahedra, edges with two equivalent Fe(2)Th3P4 tetrahedra, edges with two equivalent Fe(8)Th3P4 tetrahedra, edges with two equivalent Fe(1)ThP4 tetrahedra,  a faceface with one Fe(3)Th3P4 tetrahedra,  a faceface with one Fe(8)Th3P4 tetrahedra, and faces with two equivalent Fe(2)Th3P4 tetrahedra. In the third Fe site, Fe(3) is bonded to one Th(2), two equivalent Th(3), one P(3), one P(4), and two equivalent P(5) atoms to form distorted FeTh3P4 tetrahedra that share  a cornercorner with one Fe(1)ThP4 tetrahedra, corners with two equivalent Fe(8)Th3P4 tetrahedra, corners with four equivalent Fe(2)Th3P4 tetrahedra, edges with two equivalent Fe(3)Th3P4 tetrahedra, edges with two equivalent Fe(8)Th3P4 tetrahedra,  a faceface with one Fe(2)Th3P4 tetrahedra, faces with two equivalent Fe(9)Th4P4 tetrahedra, and faces with two equivalent Fe(1)ThP4 tetrahedra. In the fourth Fe site, Fe(4) is bonded in a 4-coordinate geometry to one Th(2), two equivalent Th(3), one P(2), one P(3), and two equivalent P(1) atoms. In the fifth Fe site, Fe(5) is bonded in a 4-coordinate geometry to one Th(1), two equivalent Th(2), two equivalent P(1), and two equivalent P(6) atoms. In the sixth Fe site, Fe(6) is bonded in a 5-coordinate geometry to one P(2), two equivalent P(4), and two equivalent P(5) atoms. In the seventh Fe site, Fe(7) is bonded in a 4-coordinate geometry to four equivalent Th(2), two equivalent P(1), and two equivalent P(6) atoms. In the eighth Fe site, Fe(8) is bonded to one Th(3), two equivalent Th(2), one P(1), one P(5), and two equivalent P(2) atoms to form distorted FeTh3P4 tetrahedra that share corners with two equivalent Fe(2)Th3P4 tetrahedra, corners with two equivalent Fe(3)Th3P4 tetrahedra, corners with two equivalent Fe(9)Th4P4 tetrahedra, corners with two equivalent Fe(1)ThP4 tetrahedra, edges with two equivalent Fe(2)Th3P4 tetrahedra, edges with two equivalent Fe(3)Th3P4 tetrahedra, edges with two equivalent Fe(8)Th3P4 tetrahedra,  a faceface with one Fe(2)Th3P4 tetrahedra, and  a faceface with one Fe(9)Th4P4 tetrahedra. In the ninth Fe site, Fe(9) is bonded to two equivalent Th(1), two equivalent Th(2), one P(5), one P(6), and two equivalent P(3) atoms to form distorted FeTh4P4 tetrahedra that share  a cornercorner with one Fe(1)ThP4 tetrahedra, corners with two equivalent Fe(8)Th3P4 tetrahedra, corners with two equivalent Fe(9)Th4P4 tetrahedra,  an edgeedge with one Fe(9)Th4P4 tetrahedra,  a faceface with one Fe(8)Th3P4 tetrahedra, faces with two equivalent Fe(3)Th3P4 tetrahedra, and faces with two equivalent Fe(9)Th4P4 tetrahedra. In the tenth Fe site, Fe(10) is bonded in a 4-coordinate geometry to one Th(3), two equivalent Th(1), one P(1), one P(6), and two equivalent P(3) atoms. There are six inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to two equivalent Th(2), one Fe(10), one Fe(7), one Fe(8), two equivalent Fe(4), and two equivalent Fe(5) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Th(3), one Fe(4), one Fe(6), two equivalent Fe(8), and three equivalent Fe(2) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to one Th(1), two equivalent Th(3), one Fe(3), one Fe(4), two equivalent Fe(10), and two equivalent Fe(9) atoms. In the fourth P site, P(4) is bonded in a 9-coordinate geometry to two equivalent Th(3), one Fe(2), one Fe(3), two equivalent Fe(6), and three equivalent Fe(1) atoms. In the fifth P site, P(5) is bonded in a 9-coordinate geometry to two equivalent Th(2), one Fe(1), one Fe(8), one Fe(9), two equivalent Fe(3), and two equivalent Fe(6) atoms. In the sixth P site, P(6) is bonded in a 9-coordinate geometry to two equivalent Th(1), two equivalent Th(2), one Fe(10), one Fe(7), one Fe(9), and two equivalent Fe(5) atoms. is represented by the CIF file [CIF]
data_Th5Fe19P12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.542
_cell_length_b   14.542
_cell_length_c   9.222
_cell_angle_alpha   77.114
_cell_angle_beta   77.114
_cell_angle_gamma   14.862
_symmetry_Int_Tables_number   1
_cell_volume   487.419
_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
  Th  Th0  1  0.500  0.500  0.500  1.0
  Th  Th1  1  0.582  0.582  0.809  1.0
  Th  Th2  1  0.418  0.418  0.191  1.0
  Th  Th3  1  0.177  0.177  0.225  1.0
  Th  Th4  1  0.823  0.823  0.775  1.0
  Fe  Fe5  1  0.780  0.780  0.506  1.0
  Fe  Fe6  1  0.758  0.758  0.100  1.0
  Fe  Fe7  1  0.242  0.242  0.900  1.0
  Fe  Fe8  1  0.220  0.220  0.494  1.0
  Fe  Fe9  1  0.343  0.343  0.493  1.0
  Fe  Fe10  1  0.616  0.616  0.110  1.0
  Fe  Fe11  1  0.384  0.384  0.890  1.0
  Fe  Fe12  1  0.527  0.527  0.143  1.0
  Fe  Fe13  1  0.473  0.473  0.857  1.0
  Fe  Fe14  1  0.294  0.294  0.280  1.0
  Fe  Fe15  1  0.706  0.706  0.720  1.0
  Fe  Fe16  1  0.000  0.000  0.000  1.0
  Fe  Fe17  1  0.847  0.847  0.098  1.0
  Fe  Fe18  1  0.088  0.088  0.544  1.0
  Fe  Fe19  1  0.912  0.912  0.456  1.0
  Fe  Fe20  1  0.066  0.066  0.293  1.0
  Fe  Fe21  1  0.934  0.934  0.707  1.0
  Fe  Fe22  1  0.657  0.657  0.507  1.0
  Fe  Fe23  1  0.153  0.153  0.902  1.0
  P  P24  1  0.919  0.919  0.950  1.0
  P  P25  1  0.081  0.081  0.050  1.0
  P  P26  1  0.695  0.695  0.970  1.0
  P  P27  1  0.305  0.305  0.030  1.0
  P  P28  1  0.399  0.399  0.627  1.0
  P  P29  1  0.733  0.733  0.352  1.0
  P  P30  1  0.153  0.153  0.655  1.0
  P  P31  1  0.847  0.847  0.345  1.0
  P  P32  1  0.013  0.013  0.731  1.0
  P  P33  1  0.987  0.987  0.269  1.0
  P  P34  1  0.601  0.601  0.373  1.0
  P  P35  1  0.267  0.267  0.648  1.0
[/CIF]
.
The compound described by Th5Fe19P12 crystallizes in the monoclinic C2/m space group. There are three inequivalent Th sites. In the first Th site, Th(1) is bonded in a 16-coordinate geometry to two equivalent Fe(5), four equivalent Fe(10), four equivalent Fe(9), two equivalent P(3), and four equivalent P(6) atoms. In the second Th site, Th(2) is bonded in a 16-coordinate geometry to one Fe(3), one Fe(4), two equivalent Fe(5), two equivalent Fe(7), two equivalent Fe(8), two equivalent Fe(9), two equivalent P(1), two equivalent P(5), and two equivalent P(6) atoms. In the third Th site, Th(3) is bonded in a 16-coordinate geometry to one Fe(1), one Fe(10), one Fe(8), two equivalent Fe(3), two equivalent Fe(4), three equivalent Fe(2), two equivalent P(2), two equivalent P(3), and two equivalent P(4) atoms. There are ten inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Th(3), one P(5), and three equivalent P(4) atoms to form distorted FeThP4 tetrahedra that share  a cornercorner with one Fe(3)Th3P4 tetrahedra,  a cornercorner with one Fe(9)Th4P4 tetrahedra, corners with two equivalent Fe(2)Th3P4 tetrahedra, corners with two equivalent Fe(8)Th3P4 tetrahedra, corners with two equivalent Fe(1)ThP4 tetrahedra, edges with two equivalent Fe(2)Th3P4 tetrahedra, edges with two equivalent Fe(1)ThP4 tetrahedra, and faces with two equivalent Fe(3)Th3P4 tetrahedra. In the second Fe site, Fe(2) is bonded to three equivalent Th(3), one P(4), and three equivalent P(2) atoms to form distorted FeTh3P4 tetrahedra that share corners with two equivalent Fe(8)Th3P4 tetrahedra, corners with two equivalent Fe(1)ThP4 tetrahedra, corners with four equivalent Fe(3)Th3P4 tetrahedra, edges with two equivalent Fe(2)Th3P4 tetrahedra, edges with two equivalent Fe(8)Th3P4 tetrahedra, edges with two equivalent Fe(1)ThP4 tetrahedra,  a faceface with one Fe(3)Th3P4 tetrahedra,  a faceface with one Fe(8)Th3P4 tetrahedra, and faces with two equivalent Fe(2)Th3P4 tetrahedra. In the third Fe site, Fe(3) is bonded to one Th(2), two equivalent Th(3), one P(3), one P(4), and two equivalent P(5) atoms to form distorted FeTh3P4 tetrahedra that share  a cornercorner with one Fe(1)ThP4 tetrahedra, corners with two equivalent Fe(8)Th3P4 tetrahedra, corners with four equivalent Fe(2)Th3P4 tetrahedra, edges with two equivalent Fe(3)Th3P4 tetrahedra, edges with two equivalent Fe(8)Th3P4 tetrahedra,  a faceface with one Fe(2)Th3P4 tetrahedra, faces with two equivalent Fe(9)Th4P4 tetrahedra, and faces with two equivalent Fe(1)ThP4 tetrahedra. In the fourth Fe site, Fe(4) is bonded in a 4-coordinate geometry to one Th(2), two equivalent Th(3), one P(2), one P(3), and two equivalent P(1) atoms. In the fifth Fe site, Fe(5) is bonded in a 4-coordinate geometry to one Th(1), two equivalent Th(2), two equivalent P(1), and two equivalent P(6) atoms. In the sixth Fe site, Fe(6) is bonded in a 5-coordinate geometry to one P(2), two equivalent P(4), and two equivalent P(5) atoms. In the seventh Fe site, Fe(7) is bonded in a 4-coordinate geometry to four equivalent Th(2), two equivalent P(1), and two equivalent P(6) atoms. In the eighth Fe site, Fe(8) is bonded to one Th(3), two equivalent Th(2), one P(1), one P(5), and two equivalent P(2) atoms to form distorted FeTh3P4 tetrahedra that share corners with two equivalent Fe(2)Th3P4 tetrahedra, corners with two equivalent Fe(3)Th3P4 tetrahedra, corners with two equivalent Fe(9)Th4P4 tetrahedra, corners with two equivalent Fe(1)ThP4 tetrahedra, edges with two equivalent Fe(2)Th3P4 tetrahedra, edges with two equivalent Fe(3)Th3P4 tetrahedra, edges with two equivalent Fe(8)Th3P4 tetrahedra,  a faceface with one Fe(2)Th3P4 tetrahedra, and  a faceface with one Fe(9)Th4P4 tetrahedra. In the ninth Fe site, Fe(9) is bonded to two equivalent Th(1), two equivalent Th(2), one P(5), one P(6), and two equivalent P(3) atoms to form distorted FeTh4P4 tetrahedra that share  a cornercorner with one Fe(1)ThP4 tetrahedra, corners with two equivalent Fe(8)Th3P4 tetrahedra, corners with two equivalent Fe(9)Th4P4 tetrahedra,  an edgeedge with one Fe(9)Th4P4 tetrahedra,  a faceface with one Fe(8)Th3P4 tetrahedra, faces with two equivalent Fe(3)Th3P4 tetrahedra, and faces with two equivalent Fe(9)Th4P4 tetrahedra. In the tenth Fe site, Fe(10) is bonded in a 4-coordinate geometry to one Th(3), two equivalent Th(1), one P(1), one P(6), and two equivalent P(3) atoms. There are six inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to two equivalent Th(2), one Fe(10), one Fe(7), one Fe(8), two equivalent Fe(4), and two equivalent Fe(5) atoms. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Th(3), one Fe(4), one Fe(6), two equivalent Fe(8), and three equivalent Fe(2) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to one Th(1), two equivalent Th(3), one Fe(3), one Fe(4), two equivalent Fe(10), and two equivalent Fe(9) atoms. In the fourth P site, P(4) is bonded in a 9-coordinate geometry to two equivalent Th(3), one Fe(2), one Fe(3), two equivalent Fe(6), and three equivalent Fe(1) atoms. In the fifth P site, P(5) is bonded in a 9-coordinate geometry to two equivalent Th(2), one Fe(1), one Fe(8), one Fe(9), two equivalent Fe(3), and two equivalent Fe(6) atoms. In the sixth P site, P(6) is bonded in a 9-coordinate geometry to two equivalent Th(1), two equivalent Th(2), one Fe(10), one Fe(7), one Fe(9), and two equivalent Fe(5) atoms. is represented by the CIF file [CIF]
data_Th5Fe19P12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.542
_cell_length_b   14.542
_cell_length_c   9.222
_cell_angle_alpha   77.114
_cell_angle_beta   77.114
_cell_angle_gamma   14.862
_symmetry_Int_Tables_number   1
_cell_volume   487.419
_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
  Th  Th0  1  0.500  0.500  0.500  1.0
  Th  Th1  1  0.582  0.582  0.809  1.0
  Th  Th2  1  0.418  0.418  0.191  1.0
  Th  Th3  1  0.177  0.177  0.225  1.0
  Th  Th4  1  0.823  0.823  0.775  1.0
  Fe  Fe5  1  0.780  0.780  0.506  1.0
  Fe  Fe6  1  0.758  0.758  0.100  1.0
  Fe  Fe7  1  0.242  0.242  0.900  1.0
  Fe  Fe8  1  0.220  0.220  0.494  1.0
  Fe  Fe9  1  0.343  0.343  0.493  1.0
  Fe  Fe10  1  0.616  0.616  0.110  1.0
  Fe  Fe11  1  0.384  0.384  0.890  1.0
  Fe  Fe12  1  0.527  0.527  0.143  1.0
  Fe  Fe13  1  0.473  0.473  0.857  1.0
  Fe  Fe14  1  0.294  0.294  0.280  1.0
  Fe  Fe15  1  0.706  0.706  0.720  1.0
  Fe  Fe16  1  0.000  0.000  0.000  1.0
  Fe  Fe17  1  0.847  0.847  0.098  1.0
  Fe  Fe18  1  0.088  0.088  0.544  1.0
  Fe  Fe19  1  0.912  0.912  0.456  1.0
  Fe  Fe20  1  0.066  0.066  0.293  1.0
  Fe  Fe21  1  0.934  0.934  0.707  1.0
  Fe  Fe22  1  0.657  0.657  0.507  1.0
  Fe  Fe23  1  0.153  0.153  0.902  1.0
  P  P24  1  0.919  0.919  0.950  1.0
  P  P25  1  0.081  0.081  0.050  1.0
  P  P26  1  0.695  0.695  0.970  1.0
  P  P27  1  0.305  0.305  0.030  1.0
  P  P28  1  0.399  0.399  0.627  1.0
  P  P29  1  0.733  0.733  0.352  1.0
  P  P30  1  0.153  0.153  0.655  1.0
  P  P31  1  0.847  0.847  0.345  1.0
  P  P32  1  0.013  0.013  0.731  1.0
  P  P33  1  0.987  0.987  0.269  1.0
  P  P34  1  0.601  0.601  0.373  1.0
  P  P35  1  0.267  0.267  0.648  1.0
[/CIF]
.