The material structure described by FeTl(MoO4)2 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(3), one O(5), and two equivalent O(4) atoms to form MoO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-33°. In the second Mo site, Mo(2) is bonded to one O(1), one O(6), and two equivalent O(2) atoms to form MoO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-36°. Fe(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with three equivalent Mo(1)O4 tetrahedra and corners with three equivalent Mo(2)O4 tetrahedra. Tl(1) is bonded in a single-bond geometry to one O(5) atom. There are six inequivalent O sites. In the first O site, O(6) is bonded in a single-bond geometry to one Mo(2) atom. In the second O site, O(1) is bonded in a bent 150 degrees geometry to one Mo(2) and one Fe(1) atom. In the third O site, O(2) is bonded in a bent 150 degrees geometry to one Mo(2) and one Fe(1) atom. In the fourth O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(1) and one Fe(1) atom. In the fifth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(1) and one Fe(1) atom. In the sixth O site, O(5) is bonded in a distorted single-bond geometry to one Mo(1) and one Tl(1) atom. is represented by the CIF file [CIF]
data_TlFe(MoO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.789
_cell_length_b   8.952
_cell_length_c   15.122
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   783.670
_cell_formula_units_Z   4
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
  Tl  Tl0  1  0.750  0.438  0.879  1.0
  Tl  Tl1  1  0.250  0.562  0.121  1.0
  Tl  Tl2  1  0.750  0.062  0.379  1.0
  Tl  Tl3  1  0.250  0.938  0.621  1.0
  Fe  Fe4  1  0.250  0.690  0.382  1.0
  Fe  Fe5  1  0.250  0.810  0.882  1.0
  Fe  Fe6  1  0.750  0.310  0.618  1.0
  Fe  Fe7  1  0.750  0.190  0.118  1.0
  Mo  Mo8  1  0.250  0.998  0.218  1.0
  Mo  Mo9  1  0.250  0.296  0.468  1.0
  Mo  Mo10  1  0.250  0.502  0.718  1.0
  Mo  Mo11  1  0.750  0.796  0.032  1.0
  Mo  Mo12  1  0.250  0.204  0.968  1.0
  Mo  Mo13  1  0.750  0.704  0.532  1.0
  Mo  Mo14  1  0.750  0.002  0.782  1.0
  Mo  Mo15  1  0.750  0.498  0.282  1.0
  O  O16  1  0.750  0.508  0.553  1.0
  O  O17  1  0.501  0.263  0.035  1.0
  O  O18  1  0.001  0.737  0.965  1.0
  O  O19  1  0.750  0.387  0.179  1.0
  O  O20  1  0.990  0.394  0.704  1.0
  O  O21  1  0.250  0.008  0.947  1.0
  O  O22  1  0.990  0.106  0.204  1.0
  O  O23  1  0.750  0.113  0.679  1.0
  O  O24  1  0.510  0.394  0.704  1.0
  O  O25  1  0.490  0.894  0.796  1.0
  O  O26  1  0.250  0.887  0.321  1.0
  O  O27  1  0.750  0.136  0.867  1.0
  O  O28  1  0.999  0.237  0.535  1.0
  O  O29  1  0.750  0.364  0.367  1.0
  O  O30  1  0.250  0.613  0.821  1.0
  O  O31  1  0.510  0.106  0.204  1.0
  O  O32  1  0.750  0.992  0.053  1.0
  O  O33  1  0.499  0.763  0.465  1.0
  O  O34  1  0.001  0.763  0.465  1.0
  O  O35  1  0.250  0.492  0.447  1.0
  O  O36  1  0.499  0.737  0.965  1.0
  O  O37  1  0.250  0.864  0.133  1.0
  O  O38  1  0.490  0.606  0.296  1.0
  O  O39  1  0.250  0.197  0.368  1.0
  O  O40  1  0.501  0.237  0.535  1.0
  O  O41  1  0.999  0.263  0.035  1.0
  O  O42  1  0.750  0.803  0.632  1.0
  O  O43  1  0.250  0.303  0.868  1.0
  O  O44  1  0.010  0.606  0.296  1.0
  O  O45  1  0.750  0.697  0.132  1.0
  O  O46  1  0.250  0.636  0.633  1.0
  O  O47  1  0.010  0.894  0.796  1.0
[/CIF]
.
The material structure described by FeTl(MoO4)2 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(3), one O(5), and two equivalent O(4) atoms to form MoO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-33°. In the second Mo site, Mo(2) is bonded to one O(1), one O(6), and two equivalent O(2) atoms to form MoO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-36°. Fe(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with three equivalent Mo(1)O4 tetrahedra and corners with three equivalent Mo(2)O4 tetrahedra. Tl(1) is bonded in a single-bond geometry to one O(5) atom. There are six inequivalent O sites. In the first O site, O(6) is bonded in a single-bond geometry to one Mo(2) atom. In the second O site, O(1) is bonded in a bent 150 degrees geometry to one Mo(2) and one Fe(1) atom. In the third O site, O(2) is bonded in a bent 150 degrees geometry to one Mo(2) and one Fe(1) atom. In the fourth O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(1) and one Fe(1) atom. In the fifth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(1) and one Fe(1) atom. In the sixth O site, O(5) is bonded in a distorted single-bond geometry to one Mo(1) and one Tl(1) atom. is represented by the CIF file [CIF]
data_TlFe(MoO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.789
_cell_length_b   8.952
_cell_length_c   15.122
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   783.670
_cell_formula_units_Z   4
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
  Tl  Tl0  1  0.750  0.438  0.879  1.0
  Tl  Tl1  1  0.250  0.562  0.121  1.0
  Tl  Tl2  1  0.750  0.062  0.379  1.0
  Tl  Tl3  1  0.250  0.938  0.621  1.0
  Fe  Fe4  1  0.250  0.690  0.382  1.0
  Fe  Fe5  1  0.250  0.810  0.882  1.0
  Fe  Fe6  1  0.750  0.310  0.618  1.0
  Fe  Fe7  1  0.750  0.190  0.118  1.0
  Mo  Mo8  1  0.250  0.998  0.218  1.0
  Mo  Mo9  1  0.250  0.296  0.468  1.0
  Mo  Mo10  1  0.250  0.502  0.718  1.0
  Mo  Mo11  1  0.750  0.796  0.032  1.0
  Mo  Mo12  1  0.250  0.204  0.968  1.0
  Mo  Mo13  1  0.750  0.704  0.532  1.0
  Mo  Mo14  1  0.750  0.002  0.782  1.0
  Mo  Mo15  1  0.750  0.498  0.282  1.0
  O  O16  1  0.750  0.508  0.553  1.0
  O  O17  1  0.501  0.263  0.035  1.0
  O  O18  1  0.001  0.737  0.965  1.0
  O  O19  1  0.750  0.387  0.179  1.0
  O  O20  1  0.990  0.394  0.704  1.0
  O  O21  1  0.250  0.008  0.947  1.0
  O  O22  1  0.990  0.106  0.204  1.0
  O  O23  1  0.750  0.113  0.679  1.0
  O  O24  1  0.510  0.394  0.704  1.0
  O  O25  1  0.490  0.894  0.796  1.0
  O  O26  1  0.250  0.887  0.321  1.0
  O  O27  1  0.750  0.136  0.867  1.0
  O  O28  1  0.999  0.237  0.535  1.0
  O  O29  1  0.750  0.364  0.367  1.0
  O  O30  1  0.250  0.613  0.821  1.0
  O  O31  1  0.510  0.106  0.204  1.0
  O  O32  1  0.750  0.992  0.053  1.0
  O  O33  1  0.499  0.763  0.465  1.0
  O  O34  1  0.001  0.763  0.465  1.0
  O  O35  1  0.250  0.492  0.447  1.0
  O  O36  1  0.499  0.737  0.965  1.0
  O  O37  1  0.250  0.864  0.133  1.0
  O  O38  1  0.490  0.606  0.296  1.0
  O  O39  1  0.250  0.197  0.368  1.0
  O  O40  1  0.501  0.237  0.535  1.0
  O  O41  1  0.999  0.263  0.035  1.0
  O  O42  1  0.750  0.803  0.632  1.0
  O  O43  1  0.250  0.303  0.868  1.0
  O  O44  1  0.010  0.606  0.296  1.0
  O  O45  1  0.750  0.697  0.132  1.0
  O  O46  1  0.250  0.636  0.633  1.0
  O  O47  1  0.010  0.894  0.796  1.0
[/CIF]
.