The material structure described by ZrMo2O8 crystallizes in the orthorhombic Pmn2_1 space group. Zr(1) is bonded to one O(1), one O(6), two equivalent O(3), and two equivalent O(5) atoms to form ZrO6 octahedra that share corners with three equivalent Mo(1)O4 tetrahedra and corners with three equivalent Mo(2)O4 tetrahedra. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(4), one O(6), and two equivalent O(3) atoms to form MoO4 tetrahedra that share corners with three equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. In the second Mo site, Mo(2) is bonded to one O(1), one O(2), and two equivalent O(5) atoms to form distorted MoO4 tetrahedra that share corners with three equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one Mo(2) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Mo(2) atom. In the third O site, O(3) is bonded in a linear geometry to one Zr(1) and one Mo(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Mo(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Zr(1) and one Mo(2) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Zr(1) and one Mo(1) atom. is represented by the CIF file [CIF]
data_Zr(MoO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.903
_cell_length_b   7.316
_cell_length_c   9.184
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   396.683
_cell_formula_units_Z   2
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
  Zr  Zr0  1  0.000  0.738  0.000  1.0
  Zr  Zr1  1  0.500  0.262  0.500  1.0
  Mo  Mo2  1  0.000  0.580  0.402  1.0
  Mo  Mo3  1  0.000  0.044  0.676  1.0
  Mo  Mo4  1  0.500  0.956  0.176  1.0
  Mo  Mo5  1  0.500  0.420  0.902  1.0
  O  O6  1  0.000  0.847  0.795  1.0
  O  O7  1  0.000  0.222  0.793  1.0
  O  O8  1  0.257  0.552  0.949  1.0
  O  O9  1  0.500  0.221  0.999  1.0
  O  O10  1  0.757  0.448  0.449  1.0
  O  O11  1  0.000  0.779  0.499  1.0
  O  O12  1  0.243  0.448  0.449  1.0
  O  O13  1  0.255  0.081  0.573  1.0
  O  O14  1  0.245  0.919  0.073  1.0
  O  O15  1  0.745  0.081  0.573  1.0
  O  O16  1  0.500  0.778  0.293  1.0
  O  O17  1  0.500  0.153  0.295  1.0
  O  O18  1  0.500  0.373  0.713  1.0
  O  O19  1  0.000  0.627  0.213  1.0
  O  O20  1  0.755  0.919  0.073  1.0
  O  O21  1  0.743  0.552  0.949  1.0
[/CIF]
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The material structure described by ZrMo2O8 crystallizes in the orthorhombic Pmn2_1 space group. Zr(1) is bonded to one O(1), one O(6), two equivalent O(3), and two equivalent O(5) atoms to form ZrO6 octahedra that share corners with three equivalent Mo(1)O4 tetrahedra and corners with three equivalent Mo(2)O4 tetrahedra. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(4), one O(6), and two equivalent O(3) atoms to form MoO4 tetrahedra that share corners with three equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. In the second Mo site, Mo(2) is bonded to one O(1), one O(2), and two equivalent O(5) atoms to form distorted MoO4 tetrahedra that share corners with three equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one Mo(2) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Mo(2) atom. In the third O site, O(3) is bonded in a linear geometry to one Zr(1) and one Mo(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Mo(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Zr(1) and one Mo(2) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Zr(1) and one Mo(1) atom. is represented by the CIF file [CIF]
data_Zr(MoO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.903
_cell_length_b   7.316
_cell_length_c   9.184
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   396.683
_cell_formula_units_Z   2
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
  Zr  Zr0  1  0.000  0.738  0.000  1.0
  Zr  Zr1  1  0.500  0.262  0.500  1.0
  Mo  Mo2  1  0.000  0.580  0.402  1.0
  Mo  Mo3  1  0.000  0.044  0.676  1.0
  Mo  Mo4  1  0.500  0.956  0.176  1.0
  Mo  Mo5  1  0.500  0.420  0.902  1.0
  O  O6  1  0.000  0.847  0.795  1.0
  O  O7  1  0.000  0.222  0.793  1.0
  O  O8  1  0.257  0.552  0.949  1.0
  O  O9  1  0.500  0.221  0.999  1.0
  O  O10  1  0.757  0.448  0.449  1.0
  O  O11  1  0.000  0.779  0.499  1.0
  O  O12  1  0.243  0.448  0.449  1.0
  O  O13  1  0.255  0.081  0.573  1.0
  O  O14  1  0.245  0.919  0.073  1.0
  O  O15  1  0.745  0.081  0.573  1.0
  O  O16  1  0.500  0.778  0.293  1.0
  O  O17  1  0.500  0.153  0.295  1.0
  O  O18  1  0.500  0.373  0.713  1.0
  O  O19  1  0.000  0.627  0.213  1.0
  O  O20  1  0.755  0.919  0.073  1.0
  O  O21  1  0.743  0.552  0.949  1.0
[/CIF]
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