The crystal structure described by MgCu3(MoO3)4 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form MgO12 cuboctahedra that share faces with two equivalent Mo(1)O6 octahedra, faces with two equivalent Mo(2)O6 octahedra, faces with two equivalent Mo(3)O6 octahedra, and faces with two equivalent Mo(4)O6 octahedra. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form MoO6 octahedra that share corners with two equivalent Mo(2)O6 octahedra, corners with two equivalent Mo(3)O6 octahedra, corners with two equivalent Mo(4)O6 octahedra, and faces with two equivalent Mg(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. In the second Mo site, Mo(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form MoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent Mo(3)O6 octahedra, corners with two equivalent Mo(4)O6 octahedra, and faces with two equivalent Mg(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. In the third Mo site, Mo(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent Mo(2)O6 octahedra, corners with two equivalent Mo(4)O6 octahedra, and faces with two equivalent Mg(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. In the fourth Mo site, Mo(4) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form MoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent Mo(2)O6 octahedra, corners with two equivalent Mo(3)O6 octahedra, and faces with two equivalent Mg(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(6) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(4) and two equivalent O(5) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), one Mo(2), one Mo(4), and one Cu(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Mg(1), one Mo(1), one Mo(3), and one Cu(2) atom. In the third O site, O(3) is bonded to one Mg(1), one Mo(2), one Mo(3), and one Cu(1) atom to form distorted corner-sharing OMgCuMo2 tetrahedra. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Mg(1), one Mo(3), one Mo(4), and one Cu(3) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Mg(1), one Mo(1), one Mo(2), and one Cu(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Mg(1), one Mo(1), one Mo(4), and one Cu(1) atom. is represented by the CIF card [CIF]
data_MgCu3(MoO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.658
_cell_length_b   6.625
_cell_length_c   6.632
_cell_angle_alpha   109.347
_cell_angle_beta   109.597
_cell_angle_gamma   109.620
_symmetry_Int_Tables_number   1
_cell_volume   224.782
_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  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.500  0.500  0.000  1.0
  Cu  Cu2  1  1.000  0.500  0.500  1.0
  Cu  Cu3  1  0.500  0.000  0.500  1.0
  Mo  Mo4  1  0.000  0.000  0.500  1.0
  Mo  Mo5  1  0.000  0.500  0.000  1.0
  Mo  Mo6  1  0.500  0.500  0.500  1.0
  Mo  Mo7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.830  0.302  0.133  1.0
  O  O9  1  0.170  0.698  0.867  1.0
  O  O10  1  0.835  0.701  0.526  1.0
  O  O11  1  0.305  0.470  0.173  1.0
  O  O12  1  0.472  0.170  0.304  1.0
  O  O13  1  0.133  0.825  0.299  1.0
  O  O14  1  0.696  0.866  0.170  1.0
  O  O15  1  0.528  0.830  0.696  1.0
  O  O16  1  0.165  0.299  0.474  1.0
  O  O17  1  0.695  0.530  0.827  1.0
  O  O18  1  0.867  0.175  0.701  1.0
  O  O19  1  0.304  0.134  0.830  1.0
[/CIF]
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The crystal structure described by MgCu3(MoO3)4 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form MgO12 cuboctahedra that share faces with two equivalent Mo(1)O6 octahedra, faces with two equivalent Mo(2)O6 octahedra, faces with two equivalent Mo(3)O6 octahedra, and faces with two equivalent Mo(4)O6 octahedra. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form MoO6 octahedra that share corners with two equivalent Mo(2)O6 octahedra, corners with two equivalent Mo(3)O6 octahedra, corners with two equivalent Mo(4)O6 octahedra, and faces with two equivalent Mg(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. In the second Mo site, Mo(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form MoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent Mo(3)O6 octahedra, corners with two equivalent Mo(4)O6 octahedra, and faces with two equivalent Mg(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. In the third Mo site, Mo(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent Mo(2)O6 octahedra, corners with two equivalent Mo(4)O6 octahedra, and faces with two equivalent Mg(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. In the fourth Mo site, Mo(4) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form MoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent Mo(2)O6 octahedra, corners with two equivalent Mo(3)O6 octahedra, and faces with two equivalent Mg(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(6) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(4) and two equivalent O(5) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), one Mo(2), one Mo(4), and one Cu(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Mg(1), one Mo(1), one Mo(3), and one Cu(2) atom. In the third O site, O(3) is bonded to one Mg(1), one Mo(2), one Mo(3), and one Cu(1) atom to form distorted corner-sharing OMgCuMo2 tetrahedra. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Mg(1), one Mo(3), one Mo(4), and one Cu(3) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Mg(1), one Mo(1), one Mo(2), and one Cu(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Mg(1), one Mo(1), one Mo(4), and one Cu(1) atom. is represented by the CIF card [CIF]
data_MgCu3(MoO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.658
_cell_length_b   6.625
_cell_length_c   6.632
_cell_angle_alpha   109.347
_cell_angle_beta   109.597
_cell_angle_gamma   109.620
_symmetry_Int_Tables_number   1
_cell_volume   224.782
_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  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.500  0.500  0.000  1.0
  Cu  Cu2  1  1.000  0.500  0.500  1.0
  Cu  Cu3  1  0.500  0.000  0.500  1.0
  Mo  Mo4  1  0.000  0.000  0.500  1.0
  Mo  Mo5  1  0.000  0.500  0.000  1.0
  Mo  Mo6  1  0.500  0.500  0.500  1.0
  Mo  Mo7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.830  0.302  0.133  1.0
  O  O9  1  0.170  0.698  0.867  1.0
  O  O10  1  0.835  0.701  0.526  1.0
  O  O11  1  0.305  0.470  0.173  1.0
  O  O12  1  0.472  0.170  0.304  1.0
  O  O13  1  0.133  0.825  0.299  1.0
  O  O14  1  0.696  0.866  0.170  1.0
  O  O15  1  0.528  0.830  0.696  1.0
  O  O16  1  0.165  0.299  0.474  1.0
  O  O17  1  0.695  0.530  0.827  1.0
  O  O18  1  0.867  0.175  0.701  1.0
  O  O19  1  0.304  0.134  0.830  1.0
[/CIF]
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