The material structure described by Cs2ZrFe2(MoO4)6 crystallizes in the triclinic P-1 space group. Cs(1) is bonded in a 12-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. Zr(1) is bonded to two equivalent O(10), two equivalent O(3), and two equivalent O(5) atoms to form ZrO6 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 Zr(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 13-38°. 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 Zr(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 12-38°. 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 Zr(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 12-39°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(11), and two equivalent O(6) 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(12), two equivalent O(2), and two equivalent O(4) 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 distorted bent 150 degrees geometry to one Cs(1), one Mo(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Mo(2), and one Fe(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Zr(1), and one Mo(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Cs(1), one Mo(1), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Cs(1), one Zr(1), and one Mo(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Cs(1), one Mo(3), and one Fe(1) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one Cs(1) and one Mo(1) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Cs(1) and one Mo(2) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one Cs(1) and one Mo(3) atom. In the tenth O site, O(10) is bonded in a linear geometry to one Cs(1), one Zr(1), and one Mo(1) atom. In the eleventh O site, O(11) is bonded in a linear geometry to one Cs(1), one Mo(2), and one Fe(1) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one Cs(1), one Mo(3), and one Fe(2) atom. is represented by the CIF file [CIF]
data_Cs2ZrFe2(MoO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.792
_cell_length_b   8.794
_cell_length_c   8.830
_cell_angle_alpha   99.331
_cell_angle_beta   99.104
_cell_angle_gamma   99.541
_symmetry_Int_Tables_number   1
_cell_volume   652.275
_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
  Cs  Cs0  1  0.175  0.175  0.179  1.0
  Cs  Cs1  1  0.825  0.825  0.821  1.0
  Zr  Zr2  1  0.500  0.500  0.000  1.0
  Fe  Fe3  1  0.500  0.000  0.500  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  Mo  Mo5  1  0.676  0.209  0.231  1.0
  Mo  Mo6  1  0.208  0.223  0.667  1.0
  Mo  Mo7  1  0.223  0.677  0.218  1.0
  Mo  Mo8  1  0.324  0.791  0.769  1.0
  Mo  Mo9  1  0.792  0.777  0.333  1.0
  Mo  Mo10  1  0.777  0.323  0.782  1.0
  O  O11  1  0.549  0.158  0.365  1.0
  O  O12  1  0.159  0.361  0.544  1.0
  O  O13  1  0.358  0.546  0.166  1.0
  O  O14  1  0.451  0.842  0.635  1.0
  O  O15  1  0.841  0.639  0.456  1.0
  O  O16  1  0.642  0.454  0.834  1.0
  O  O17  1  0.866  0.318  0.338  1.0
  O  O18  1  0.312  0.331  0.861  1.0
  O  O19  1  0.336  0.866  0.320  1.0
  O  O20  1  0.134  0.682  0.662  1.0
  O  O21  1  0.688  0.669  0.139  1.0
  O  O22  1  0.664  0.134  0.680  1.0
  O  O23  1  0.702  0.040  0.113  1.0
  O  O24  1  0.038  0.104  0.692  1.0
  O  O25  1  0.108  0.701  0.047  1.0
  O  O26  1  0.298  0.960  0.887  1.0
  O  O27  1  0.962  0.896  0.308  1.0
  O  O28  1  0.892  0.299  0.953  1.0
  O  O29  1  0.573  0.326  0.113  1.0
  O  O30  1  0.330  0.109  0.569  1.0
  O  O31  1  0.105  0.574  0.334  1.0
  O  O32  1  0.427  0.674  0.887  1.0
  O  O33  1  0.670  0.891  0.431  1.0
  O  O34  1  0.895  0.426  0.666  1.0
[/CIF]
.
The material structure described by Cs2ZrFe2(MoO4)6 crystallizes in the triclinic P-1 space group. Cs(1) is bonded in a 12-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. Zr(1) is bonded to two equivalent O(10), two equivalent O(3), and two equivalent O(5) atoms to form ZrO6 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 Zr(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 13-38°. 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 Zr(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 12-38°. 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 Zr(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 12-39°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(11), and two equivalent O(6) 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(12), two equivalent O(2), and two equivalent O(4) 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 distorted bent 150 degrees geometry to one Cs(1), one Mo(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Mo(2), and one Fe(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Zr(1), and one Mo(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Cs(1), one Mo(1), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Cs(1), one Zr(1), and one Mo(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Cs(1), one Mo(3), and one Fe(1) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one Cs(1) and one Mo(1) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Cs(1) and one Mo(2) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one Cs(1) and one Mo(3) atom. In the tenth O site, O(10) is bonded in a linear geometry to one Cs(1), one Zr(1), and one Mo(1) atom. In the eleventh O site, O(11) is bonded in a linear geometry to one Cs(1), one Mo(2), and one Fe(1) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one Cs(1), one Mo(3), and one Fe(2) atom. is represented by the CIF file [CIF]
data_Cs2ZrFe2(MoO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.792
_cell_length_b   8.794
_cell_length_c   8.830
_cell_angle_alpha   99.331
_cell_angle_beta   99.104
_cell_angle_gamma   99.541
_symmetry_Int_Tables_number   1
_cell_volume   652.275
_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
  Cs  Cs0  1  0.175  0.175  0.179  1.0
  Cs  Cs1  1  0.825  0.825  0.821  1.0
  Zr  Zr2  1  0.500  0.500  0.000  1.0
  Fe  Fe3  1  0.500  0.000  0.500  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  Mo  Mo5  1  0.676  0.209  0.231  1.0
  Mo  Mo6  1  0.208  0.223  0.667  1.0
  Mo  Mo7  1  0.223  0.677  0.218  1.0
  Mo  Mo8  1  0.324  0.791  0.769  1.0
  Mo  Mo9  1  0.792  0.777  0.333  1.0
  Mo  Mo10  1  0.777  0.323  0.782  1.0
  O  O11  1  0.549  0.158  0.365  1.0
  O  O12  1  0.159  0.361  0.544  1.0
  O  O13  1  0.358  0.546  0.166  1.0
  O  O14  1  0.451  0.842  0.635  1.0
  O  O15  1  0.841  0.639  0.456  1.0
  O  O16  1  0.642  0.454  0.834  1.0
  O  O17  1  0.866  0.318  0.338  1.0
  O  O18  1  0.312  0.331  0.861  1.0
  O  O19  1  0.336  0.866  0.320  1.0
  O  O20  1  0.134  0.682  0.662  1.0
  O  O21  1  0.688  0.669  0.139  1.0
  O  O22  1  0.664  0.134  0.680  1.0
  O  O23  1  0.702  0.040  0.113  1.0
  O  O24  1  0.038  0.104  0.692  1.0
  O  O25  1  0.108  0.701  0.047  1.0
  O  O26  1  0.298  0.960  0.887  1.0
  O  O27  1  0.962  0.896  0.308  1.0
  O  O28  1  0.892  0.299  0.953  1.0
  O  O29  1  0.573  0.326  0.113  1.0
  O  O30  1  0.330  0.109  0.569  1.0
  O  O31  1  0.105  0.574  0.334  1.0
  O  O32  1  0.427  0.674  0.887  1.0
  O  O33  1  0.670  0.891  0.431  1.0
  O  O34  1  0.895  0.426  0.666  1.0
[/CIF]
.