The compound described by Cs2ZrAl2(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(11), two equivalent O(4), and two equivalent O(9) 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 Al(1)O6 octahedra, and  a cornercorner with one Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-34°. 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 Al(1)O6 octahedra, and  a cornercorner with one Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-36°. 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 Al(1)O6 octahedra, and  a cornercorner with one Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-38°. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent O(12), two equivalent O(5), and two equivalent O(7) atoms to form AlO6 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 Al site, Al(2) is bonded to two equivalent O(10), two equivalent O(6), and two equivalent O(8) atoms to form AlO6 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 single-bond geometry to one Cs(1) and one Mo(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cs(1) and one Mo(2) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Cs(1) and one Mo(3) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Cs(1), one Zr(1), and one Mo(1) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Cs(1), one Mo(2), and one Al(1) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Cs(1), one Mo(3), and one Al(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Cs(1), one Mo(1), and one Al(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Cs(1), one Mo(2), and one Al(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Zr(1), and one Mo(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Cs(1), one Mo(1), and one Al(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Cs(1), one Zr(1), and one Mo(2) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Cs(1), one Mo(3), and one Al(1) atom. is represented by the CIF file [CIF]
data_Cs2ZrAl2(MoO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.637
_cell_length_b   8.642
_cell_length_c   8.822
_cell_angle_alpha   99.130
_cell_angle_beta   98.955
_cell_angle_gamma   99.562
_symmetry_Int_Tables_number   1
_cell_volume   629.864
_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  0.173  0.173  0.178  1.0
  Cs  Cs1  1  0.827  0.827  0.822  1.0
  Zr  Zr2  1  0.500  0.500  0.000  1.0
  Al  Al3  1  0.500  0.000  0.500  1.0
  Al  Al4  1  0.000  0.500  0.500  1.0
  Mo  Mo5  1  0.681  0.211  0.239  1.0
  Mo  Mo6  1  0.210  0.223  0.660  1.0
  Mo  Mo7  1  0.224  0.681  0.229  1.0
  Mo  Mo8  1  0.319  0.789  0.761  1.0
  Mo  Mo9  1  0.790  0.777  0.340  1.0
  Mo  Mo10  1  0.776  0.319  0.771  1.0
  O  O11  1  0.715  0.044  0.121  1.0
  O  O12  1  0.038  0.097  0.681  1.0
  O  O13  1  0.105  0.711  0.062  1.0
  O  O14  1  0.285  0.956  0.879  1.0
  O  O15  1  0.962  0.903  0.319  1.0
  O  O16  1  0.895  0.289  0.938  1.0
  O  O17  1  0.570  0.325  0.117  1.0
  O  O18  1  0.339  0.114  0.563  1.0
  O  O19  1  0.107  0.573  0.345  1.0
  O  O20  1  0.430  0.675  0.883  1.0
  O  O21  1  0.661  0.886  0.437  1.0
  O  O22  1  0.893  0.427  0.655  1.0
  O  O23  1  0.552  0.150  0.370  1.0
  O  O24  1  0.153  0.365  0.541  1.0
  O  O25  1  0.356  0.546  0.167  1.0
  O  O26  1  0.448  0.850  0.630  1.0
  O  O27  1  0.847  0.635  0.459  1.0
  O  O28  1  0.644  0.454  0.833  1.0
  O  O29  1  0.870  0.328  0.344  1.0
  O  O30  1  0.310  0.330  0.857  1.0
  O  O31  1  0.343  0.871  0.331  1.0
  O  O32  1  0.130  0.672  0.656  1.0
  O  O33  1  0.690  0.670  0.143  1.0
  O  O34  1  0.657  0.129  0.669  1.0
[/CIF]
.
The compound described by Cs2ZrAl2(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(11), two equivalent O(4), and two equivalent O(9) 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 Al(1)O6 octahedra, and  a cornercorner with one Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-34°. 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 Al(1)O6 octahedra, and  a cornercorner with one Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-36°. 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 Al(1)O6 octahedra, and  a cornercorner with one Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-38°. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent O(12), two equivalent O(5), and two equivalent O(7) atoms to form AlO6 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 Al site, Al(2) is bonded to two equivalent O(10), two equivalent O(6), and two equivalent O(8) atoms to form AlO6 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 single-bond geometry to one Cs(1) and one Mo(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cs(1) and one Mo(2) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Cs(1) and one Mo(3) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Cs(1), one Zr(1), and one Mo(1) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Cs(1), one Mo(2), and one Al(1) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Cs(1), one Mo(3), and one Al(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Cs(1), one Mo(1), and one Al(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Cs(1), one Mo(2), and one Al(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Zr(1), and one Mo(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Cs(1), one Mo(1), and one Al(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Cs(1), one Zr(1), and one Mo(2) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Cs(1), one Mo(3), and one Al(1) atom. is represented by the CIF file [CIF]
data_Cs2ZrAl2(MoO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.637
_cell_length_b   8.642
_cell_length_c   8.822
_cell_angle_alpha   99.130
_cell_angle_beta   98.955
_cell_angle_gamma   99.562
_symmetry_Int_Tables_number   1
_cell_volume   629.864
_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  0.173  0.173  0.178  1.0
  Cs  Cs1  1  0.827  0.827  0.822  1.0
  Zr  Zr2  1  0.500  0.500  0.000  1.0
  Al  Al3  1  0.500  0.000  0.500  1.0
  Al  Al4  1  0.000  0.500  0.500  1.0
  Mo  Mo5  1  0.681  0.211  0.239  1.0
  Mo  Mo6  1  0.210  0.223  0.660  1.0
  Mo  Mo7  1  0.224  0.681  0.229  1.0
  Mo  Mo8  1  0.319  0.789  0.761  1.0
  Mo  Mo9  1  0.790  0.777  0.340  1.0
  Mo  Mo10  1  0.776  0.319  0.771  1.0
  O  O11  1  0.715  0.044  0.121  1.0
  O  O12  1  0.038  0.097  0.681  1.0
  O  O13  1  0.105  0.711  0.062  1.0
  O  O14  1  0.285  0.956  0.879  1.0
  O  O15  1  0.962  0.903  0.319  1.0
  O  O16  1  0.895  0.289  0.938  1.0
  O  O17  1  0.570  0.325  0.117  1.0
  O  O18  1  0.339  0.114  0.563  1.0
  O  O19  1  0.107  0.573  0.345  1.0
  O  O20  1  0.430  0.675  0.883  1.0
  O  O21  1  0.661  0.886  0.437  1.0
  O  O22  1  0.893  0.427  0.655  1.0
  O  O23  1  0.552  0.150  0.370  1.0
  O  O24  1  0.153  0.365  0.541  1.0
  O  O25  1  0.356  0.546  0.167  1.0
  O  O26  1  0.448  0.850  0.630  1.0
  O  O27  1  0.847  0.635  0.459  1.0
  O  O28  1  0.644  0.454  0.833  1.0
  O  O29  1  0.870  0.328  0.344  1.0
  O  O30  1  0.310  0.330  0.857  1.0
  O  O31  1  0.343  0.871  0.331  1.0
  O  O32  1  0.130  0.672  0.656  1.0
  O  O33  1  0.690  0.670  0.143  1.0
  O  O34  1  0.657  0.129  0.669  1.0
[/CIF]
.