The crystal structure described by K2MgZr(MoO4)4 crystallizes in the monoclinic C2/m space group. K(1) is bonded in a 6-coordinate geometry to one O(5), one O(6), two equivalent O(3), and two equivalent O(4) atoms. Mg(1) is bonded to two equivalent O(5) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Mo(1)O4 tetrahedra and corners with four equivalent Mo(2)O4 tetrahedra. Zr(1) is bonded to two equivalent O(6) and four equivalent O(3) atoms to form ZrO6 octahedra that share corners with two equivalent Mo(2)O4 tetrahedra and corners with four equivalent Mo(1)O4 tetrahedra. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(5), and two equivalent O(3) atoms to form MoO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra and corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 19°. In the second Mo site, Mo(2) is bonded to one O(2), one O(6), and two equivalent O(4) atoms to form MoO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra and corners with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Mo(1) 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 2-coordinate geometry to one K(1), one Zr(1), and one Mo(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one K(1), one Mg(1), and one Mo(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one K(1), one Mg(1), and one Mo(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one K(1), one Zr(1), and one Mo(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2MgZr(MoO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.420
_cell_length_b   9.420
_cell_length_c   10.192
_cell_angle_alpha   57.363
_cell_angle_beta   57.363
_cell_angle_gamma   36.368
_symmetry_Int_Tables_number   1
_cell_volume   441.500
_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
  K  K0  1  0.242  0.242  0.749  1.0
  K  K1  1  0.758  0.758  0.251  1.0
  Mg  Mg2  1  0.000  0.000  0.000  1.0
  Zr  Zr3  1  0.500  0.500  0.500  1.0
  Mo  Mo4  1  0.126  0.126  0.203  1.0
  Mo  Mo5  1  0.623  0.623  0.715  1.0
  Mo  Mo6  1  0.874  0.874  0.797  1.0
  Mo  Mo7  1  0.377  0.377  0.285  1.0
  O  O8  1  0.245  0.245  0.082  1.0
  O  O9  1  0.743  0.743  0.598  1.0
  O  O10  1  0.755  0.755  0.918  1.0
  O  O11  1  0.257  0.257  0.402  1.0
  O  O12  1  0.342  0.832  0.329  1.0
  O  O13  1  0.837  0.334  0.835  1.0
  O  O14  1  0.832  0.342  0.329  1.0
  O  O15  1  0.334  0.837  0.835  1.0
  O  O16  1  0.087  0.087  0.077  1.0
  O  O17  1  0.585  0.585  0.579  1.0
  O  O18  1  0.658  0.168  0.671  1.0
  O  O19  1  0.163  0.666  0.165  1.0
  O  O20  1  0.168  0.658  0.671  1.0
  O  O21  1  0.666  0.163  0.165  1.0
  O  O22  1  0.913  0.913  0.923  1.0
  O  O23  1  0.415  0.415  0.421  1.0
[/CIF]
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The crystal structure described by K2MgZr(MoO4)4 crystallizes in the monoclinic C2/m space group. K(1) is bonded in a 6-coordinate geometry to one O(5), one O(6), two equivalent O(3), and two equivalent O(4) atoms. Mg(1) is bonded to two equivalent O(5) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Mo(1)O4 tetrahedra and corners with four equivalent Mo(2)O4 tetrahedra. Zr(1) is bonded to two equivalent O(6) and four equivalent O(3) atoms to form ZrO6 octahedra that share corners with two equivalent Mo(2)O4 tetrahedra and corners with four equivalent Mo(1)O4 tetrahedra. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(5), and two equivalent O(3) atoms to form MoO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra and corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 19°. In the second Mo site, Mo(2) is bonded to one O(2), one O(6), and two equivalent O(4) atoms to form MoO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra and corners with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Mo(1) 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 2-coordinate geometry to one K(1), one Zr(1), and one Mo(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one K(1), one Mg(1), and one Mo(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one K(1), one Mg(1), and one Mo(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one K(1), one Zr(1), and one Mo(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2MgZr(MoO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.420
_cell_length_b   9.420
_cell_length_c   10.192
_cell_angle_alpha   57.363
_cell_angle_beta   57.363
_cell_angle_gamma   36.368
_symmetry_Int_Tables_number   1
_cell_volume   441.500
_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
  K  K0  1  0.242  0.242  0.749  1.0
  K  K1  1  0.758  0.758  0.251  1.0
  Mg  Mg2  1  0.000  0.000  0.000  1.0
  Zr  Zr3  1  0.500  0.500  0.500  1.0
  Mo  Mo4  1  0.126  0.126  0.203  1.0
  Mo  Mo5  1  0.623  0.623  0.715  1.0
  Mo  Mo6  1  0.874  0.874  0.797  1.0
  Mo  Mo7  1  0.377  0.377  0.285  1.0
  O  O8  1  0.245  0.245  0.082  1.0
  O  O9  1  0.743  0.743  0.598  1.0
  O  O10  1  0.755  0.755  0.918  1.0
  O  O11  1  0.257  0.257  0.402  1.0
  O  O12  1  0.342  0.832  0.329  1.0
  O  O13  1  0.837  0.334  0.835  1.0
  O  O14  1  0.832  0.342  0.329  1.0
  O  O15  1  0.334  0.837  0.835  1.0
  O  O16  1  0.087  0.087  0.077  1.0
  O  O17  1  0.585  0.585  0.579  1.0
  O  O18  1  0.658  0.168  0.671  1.0
  O  O19  1  0.163  0.666  0.165  1.0
  O  O20  1  0.168  0.658  0.671  1.0
  O  O21  1  0.666  0.163  0.165  1.0
  O  O22  1  0.913  0.913  0.923  1.0
  O  O23  1  0.415  0.415  0.421  1.0
[/CIF]
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