The material structure described by HfFe2(MoO4)6(Tl)2 crystallizes in the triclinic P-1 space group. The structure consists of two 7440-28-0 atoms inside a HfFe2(MoO4)6 framework. In the HfFe2(MoO4)6 framework, Hf(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(9) atoms to form HfO6 octahedra that share corners with two equivalent Mo(1)O4 tetrahedra, corners with two equivalent Mo(2)O4 tetrahedra, and corners with two equivalent Mo(3)O4 tetrahedra. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(10), one O(4), and one O(7) atom to form MoO4 tetrahedra that share  a cornercorner with one Hf(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-48°. In the second Mo site, Mo(2) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form MoO4 tetrahedra that share  a cornercorner with one Hf(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-47°. In the third Mo site, Mo(3) is bonded to one O(12), one O(3), one O(6), and one O(9) atom to form MoO4 tetrahedra that share  a cornercorner with one Hf(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-48°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Mo(1)O4 tetrahedra, corners with two equivalent Mo(2)O4 tetrahedra, and corners with two equivalent Mo(3)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent Mo(1)O4 tetrahedra, corners with two equivalent Mo(2)O4 tetrahedra, and corners with two equivalent Mo(3)O4 tetrahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Hf(1) and one Mo(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Mo(2) and one Fe(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Mo(3) and one Fe(2) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Mo(1) and one Fe(2) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Hf(1) and one Mo(2) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Mo(3) and one Fe(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mo(1) and one Fe(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Mo(2) and one Fe(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Hf(1) and one Mo(3) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one Mo(1) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one Mo(2) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one Mo(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_HfTl2Fe2(MoO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.671
_cell_length_b   8.674
_cell_length_c   8.674
_cell_angle_alpha   100.196
_cell_angle_beta   99.965
_cell_angle_gamma   100.426
_symmetry_Int_Tables_number   1
_cell_volume   617.130
_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
  Hf  Hf0  1  0.500  0.500  0.000  1.0
  Tl  Tl1  1  0.839  0.839  0.838  1.0
  Tl  Tl2  1  0.161  0.161  0.162  1.0
  Fe  Fe3  1  0.000  0.500  0.500  1.0
  Fe  Fe4  1  0.500  0.000  0.500  1.0
  Mo  Mo5  1  0.790  0.351  0.798  1.0
  Mo  Mo6  1  0.804  0.791  0.359  1.0
  Mo  Mo7  1  0.351  0.804  0.784  1.0
  Mo  Mo8  1  0.210  0.649  0.202  1.0
  Mo  Mo9  1  0.196  0.209  0.641  1.0
  Mo  Mo10  1  0.649  0.196  0.216  1.0
  O  O11  1  0.680  0.505  0.867  1.0
  O  O12  1  0.871  0.677  0.505  1.0
  O  O13  1  0.502  0.872  0.674  1.0
  O  O14  1  0.320  0.495  0.133  1.0
  O  O15  1  0.129  0.323  0.495  1.0
  O  O16  1  0.498  0.128  0.326  1.0
  O  O17  1  0.646  0.185  0.666  1.0
  O  O18  1  0.670  0.647  0.189  1.0
  O  O19  1  0.185  0.667  0.645  1.0
  O  O20  1  0.354  0.815  0.334  1.0
  O  O21  1  0.330  0.353  0.811  1.0
  O  O22  1  0.815  0.333  0.355  1.0
  O  O23  1  0.932  0.446  0.695  1.0
  O  O24  1  0.697  0.931  0.448  1.0
  O  O25  1  0.447  0.702  0.929  1.0
  O  O26  1  0.068  0.554  0.305  1.0
  O  O27  1  0.303  0.069  0.552  1.0
  O  O28  1  0.553  0.298  0.071  1.0
  O  O29  1  0.889  0.293  0.964  1.0
  O  O30  1  0.968  0.891  0.295  1.0
  O  O31  1  0.292  0.967  0.887  1.0
  O  O32  1  0.111  0.707  0.036  1.0
  O  O33  1  0.032  0.109  0.705  1.0
  O  O34  1  0.708  0.033  0.113  1.0
[/CIF]
.
The material structure described by HfFe2(MoO4)6(Tl)2 crystallizes in the triclinic P-1 space group. The structure consists of two 7440-28-0 atoms inside a HfFe2(MoO4)6 framework. In the HfFe2(MoO4)6 framework, Hf(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(9) atoms to form HfO6 octahedra that share corners with two equivalent Mo(1)O4 tetrahedra, corners with two equivalent Mo(2)O4 tetrahedra, and corners with two equivalent Mo(3)O4 tetrahedra. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(10), one O(4), and one O(7) atom to form MoO4 tetrahedra that share  a cornercorner with one Hf(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-48°. In the second Mo site, Mo(2) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form MoO4 tetrahedra that share  a cornercorner with one Hf(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-47°. In the third Mo site, Mo(3) is bonded to one O(12), one O(3), one O(6), and one O(9) atom to form MoO4 tetrahedra that share  a cornercorner with one Hf(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-48°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Mo(1)O4 tetrahedra, corners with two equivalent Mo(2)O4 tetrahedra, and corners with two equivalent Mo(3)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent Mo(1)O4 tetrahedra, corners with two equivalent Mo(2)O4 tetrahedra, and corners with two equivalent Mo(3)O4 tetrahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Hf(1) and one Mo(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Mo(2) and one Fe(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Mo(3) and one Fe(2) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Mo(1) and one Fe(2) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Hf(1) and one Mo(2) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Mo(3) and one Fe(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mo(1) and one Fe(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Mo(2) and one Fe(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Hf(1) and one Mo(3) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one Mo(1) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one Mo(2) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one Mo(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_HfTl2Fe2(MoO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.671
_cell_length_b   8.674
_cell_length_c   8.674
_cell_angle_alpha   100.196
_cell_angle_beta   99.965
_cell_angle_gamma   100.426
_symmetry_Int_Tables_number   1
_cell_volume   617.130
_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
  Hf  Hf0  1  0.500  0.500  0.000  1.0
  Tl  Tl1  1  0.839  0.839  0.838  1.0
  Tl  Tl2  1  0.161  0.161  0.162  1.0
  Fe  Fe3  1  0.000  0.500  0.500  1.0
  Fe  Fe4  1  0.500  0.000  0.500  1.0
  Mo  Mo5  1  0.790  0.351  0.798  1.0
  Mo  Mo6  1  0.804  0.791  0.359  1.0
  Mo  Mo7  1  0.351  0.804  0.784  1.0
  Mo  Mo8  1  0.210  0.649  0.202  1.0
  Mo  Mo9  1  0.196  0.209  0.641  1.0
  Mo  Mo10  1  0.649  0.196  0.216  1.0
  O  O11  1  0.680  0.505  0.867  1.0
  O  O12  1  0.871  0.677  0.505  1.0
  O  O13  1  0.502  0.872  0.674  1.0
  O  O14  1  0.320  0.495  0.133  1.0
  O  O15  1  0.129  0.323  0.495  1.0
  O  O16  1  0.498  0.128  0.326  1.0
  O  O17  1  0.646  0.185  0.666  1.0
  O  O18  1  0.670  0.647  0.189  1.0
  O  O19  1  0.185  0.667  0.645  1.0
  O  O20  1  0.354  0.815  0.334  1.0
  O  O21  1  0.330  0.353  0.811  1.0
  O  O22  1  0.815  0.333  0.355  1.0
  O  O23  1  0.932  0.446  0.695  1.0
  O  O24  1  0.697  0.931  0.448  1.0
  O  O25  1  0.447  0.702  0.929  1.0
  O  O26  1  0.068  0.554  0.305  1.0
  O  O27  1  0.303  0.069  0.552  1.0
  O  O28  1  0.553  0.298  0.071  1.0
  O  O29  1  0.889  0.293  0.964  1.0
  O  O30  1  0.968  0.891  0.295  1.0
  O  O31  1  0.292  0.967  0.887  1.0
  O  O32  1  0.111  0.707  0.036  1.0
  O  O33  1  0.032  0.109  0.705  1.0
  O  O34  1  0.708  0.033  0.113  1.0
[/CIF]
.