The material described by NaMoCuO5 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(4), and four equivalent O(2) atoms. Mo(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form MoO4 tetrahedra that share corners with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted CuO6 octahedra that share corners with four equivalent Mo(1)O4 tetrahedra and edges with two equivalent Cu(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Mo(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded to two equivalent Na(1), one Mo(1), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing ONa2CuMo tetrahedra. In the third O site, O(3) is bonded in a distorted water-like geometry to one Na(1) and one Mo(1) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Na(1) and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaCuMoO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.794
_cell_length_b   7.874
_cell_length_c   9.758
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   445.126
_cell_formula_units_Z   4
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
  Na  Na0  1  0.250  0.372  0.694  1.0
  Na  Na1  1  0.250  0.872  0.806  1.0
  Na  Na2  1  0.750  0.628  0.306  1.0
  Na  Na3  1  0.750  0.128  0.194  1.0
  Cu  Cu4  1  0.000  0.500  0.000  1.0
  Cu  Cu5  1  0.500  0.000  0.500  1.0
  Cu  Cu6  1  0.500  0.500  0.000  1.0
  Cu  Cu7  1  0.000  0.000  0.500  1.0
  Mo  Mo8  1  0.750  0.135  0.840  1.0
  Mo  Mo9  1  0.750  0.635  0.660  1.0
  Mo  Mo10  1  0.250  0.865  0.160  1.0
  Mo  Mo11  1  0.250  0.365  0.340  1.0
  O  O12  1  0.750  0.338  0.948  1.0
  O  O13  1  0.750  0.838  0.552  1.0
  O  O14  1  0.250  0.662  0.052  1.0
  O  O15  1  0.250  0.162  0.448  1.0
  O  O16  1  0.502  0.119  0.733  1.0
  O  O17  1  0.998  0.619  0.767  1.0
  O  O18  1  0.002  0.881  0.267  1.0
  O  O19  1  0.498  0.381  0.233  1.0
  O  O20  1  0.498  0.881  0.267  1.0
  O  O21  1  0.002  0.381  0.233  1.0
  O  O22  1  0.998  0.119  0.733  1.0
  O  O23  1  0.502  0.619  0.767  1.0
  O  O24  1  0.750  0.960  0.951  1.0
  O  O25  1  0.750  0.460  0.549  1.0
  O  O26  1  0.250  0.040  0.049  1.0
  O  O27  1  0.250  0.540  0.451  1.0
  O  O28  1  0.250  0.380  0.943  1.0
  O  O29  1  0.250  0.880  0.557  1.0
  O  O30  1  0.750  0.620  0.057  1.0
  O  O31  1  0.750  0.120  0.443  1.0
[/CIF]
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The material described by NaMoCuO5 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(4), and four equivalent O(2) atoms. Mo(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form MoO4 tetrahedra that share corners with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted CuO6 octahedra that share corners with four equivalent Mo(1)O4 tetrahedra and edges with two equivalent Cu(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Mo(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded to two equivalent Na(1), one Mo(1), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing ONa2CuMo tetrahedra. In the third O site, O(3) is bonded in a distorted water-like geometry to one Na(1) and one Mo(1) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Na(1) and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaCuMoO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.794
_cell_length_b   7.874
_cell_length_c   9.758
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   445.126
_cell_formula_units_Z   4
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
  Na  Na0  1  0.250  0.372  0.694  1.0
  Na  Na1  1  0.250  0.872  0.806  1.0
  Na  Na2  1  0.750  0.628  0.306  1.0
  Na  Na3  1  0.750  0.128  0.194  1.0
  Cu  Cu4  1  0.000  0.500  0.000  1.0
  Cu  Cu5  1  0.500  0.000  0.500  1.0
  Cu  Cu6  1  0.500  0.500  0.000  1.0
  Cu  Cu7  1  0.000  0.000  0.500  1.0
  Mo  Mo8  1  0.750  0.135  0.840  1.0
  Mo  Mo9  1  0.750  0.635  0.660  1.0
  Mo  Mo10  1  0.250  0.865  0.160  1.0
  Mo  Mo11  1  0.250  0.365  0.340  1.0
  O  O12  1  0.750  0.338  0.948  1.0
  O  O13  1  0.750  0.838  0.552  1.0
  O  O14  1  0.250  0.662  0.052  1.0
  O  O15  1  0.250  0.162  0.448  1.0
  O  O16  1  0.502  0.119  0.733  1.0
  O  O17  1  0.998  0.619  0.767  1.0
  O  O18  1  0.002  0.881  0.267  1.0
  O  O19  1  0.498  0.381  0.233  1.0
  O  O20  1  0.498  0.881  0.267  1.0
  O  O21  1  0.002  0.381  0.233  1.0
  O  O22  1  0.998  0.119  0.733  1.0
  O  O23  1  0.502  0.619  0.767  1.0
  O  O24  1  0.750  0.960  0.951  1.0
  O  O25  1  0.750  0.460  0.549  1.0
  O  O26  1  0.250  0.040  0.049  1.0
  O  O27  1  0.250  0.540  0.451  1.0
  O  O28  1  0.250  0.380  0.943  1.0
  O  O29  1  0.250  0.880  0.557  1.0
  O  O30  1  0.750  0.620  0.057  1.0
  O  O31  1  0.750  0.120  0.443  1.0
[/CIF]
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