The material described by MgZr(MoO4)2 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted MgO6 octahedra that share corners with six equivalent Mo(1)O4 tetrahedra and faces with two equivalent Zr(1)O6 octahedra. Zr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Mo(1)O4 tetrahedra and faces with two equivalent Mg(1)O6 octahedra. Mo(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form MoO4 tetrahedra that share corners with three equivalent Mg(1)O6 octahedra and corners with three equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-64°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one Zr(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one Zr(1), and one Mo(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Mo(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgZr(MoO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.879
_cell_length_b   6.030
_cell_length_c   6.030
_cell_angle_alpha   56.691
_cell_angle_beta   89.615
_cell_angle_gamma   89.615
_symmetry_Int_Tables_number   1
_cell_volume   178.683
_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
  Mg  Mg0  1  0.500  0.000  0.000  1.0
  Zr  Zr1  1  0.000  0.000  0.000  1.0
  Mo  Mo2  1  0.675  0.326  0.326  1.0
  Mo  Mo3  1  0.325  0.674  0.674  1.0
  O  O4  1  0.248  0.830  0.308  1.0
  O  O5  1  0.248  0.308  0.830  1.0
  O  O6  1  0.752  0.170  0.692  1.0
  O  O7  1  0.752  0.692  0.170  1.0
  O  O8  1  0.779  0.154  0.154  1.0
  O  O9  1  0.221  0.846  0.846  1.0
  O  O10  1  0.381  0.299  0.299  1.0
  O  O11  1  0.619  0.701  0.701  1.0
[/CIF]
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The material described by MgZr(MoO4)2 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted MgO6 octahedra that share corners with six equivalent Mo(1)O4 tetrahedra and faces with two equivalent Zr(1)O6 octahedra. Zr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Mo(1)O4 tetrahedra and faces with two equivalent Mg(1)O6 octahedra. Mo(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form MoO4 tetrahedra that share corners with three equivalent Mg(1)O6 octahedra and corners with three equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-64°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one Zr(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one Zr(1), and one Mo(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Mo(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgZr(MoO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.879
_cell_length_b   6.030
_cell_length_c   6.030
_cell_angle_alpha   56.691
_cell_angle_beta   89.615
_cell_angle_gamma   89.615
_symmetry_Int_Tables_number   1
_cell_volume   178.683
_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
  Mg  Mg0  1  0.500  0.000  0.000  1.0
  Zr  Zr1  1  0.000  0.000  0.000  1.0
  Mo  Mo2  1  0.675  0.326  0.326  1.0
  Mo  Mo3  1  0.325  0.674  0.674  1.0
  O  O4  1  0.248  0.830  0.308  1.0
  O  O5  1  0.248  0.308  0.830  1.0
  O  O6  1  0.752  0.170  0.692  1.0
  O  O7  1  0.752  0.692  0.170  1.0
  O  O8  1  0.779  0.154  0.154  1.0
  O  O9  1  0.221  0.846  0.846  1.0
  O  O10  1  0.381  0.299  0.299  1.0
  O  O11  1  0.619  0.701  0.701  1.0
[/CIF]
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