The material described by NaMo2Fe2H3O10 crystallizes in the monoclinic Cm space group. Na(1) is bonded to one O(5), one O(6), two equivalent O(7), and two equivalent O(8) atoms to form NaO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, corners with three equivalent Mo(1)O4 tetrahedra, and corners with three equivalent Mo(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. 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(8) atoms to form MoO4 tetrahedra that share corners with three equivalent Na(1)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-71°. In the second Mo site, Mo(2) is bonded to one O(2), one O(6), and two equivalent O(7) atoms to form MoO4 tetrahedra that share corners with three equivalent Na(1)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-70°. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Mo(1)O4 tetrahedra, corners with two equivalent Mo(2)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(4) and one O(5) atom. In the third H site, H(3) is bonded in a linear geometry to one O(3) and one O(4) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mo(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mo(2) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a distorted tetrahedral geometry to two equivalent Fe(1), one H(1), and one H(3) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to two equivalent Fe(1), one H(2), and one H(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one Mo(1), and one H(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Na(1) and one Mo(2) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Na(1), one Mo(2), and one Fe(1) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Na(1), one Mo(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_NaFe2Mo2H3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.844
_cell_length_b   5.845
_cell_length_c   7.734
_cell_angle_alpha   68.231
_cell_angle_beta   68.222
_cell_angle_gamma   68.840
_symmetry_Int_Tables_number   1
_cell_volume   220.045
_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
  Na  Na0  1  0.500  0.500  0.500  1.0
  Fe  Fe1  1  0.991  0.501  0.997  1.0
  Fe  Fe2  1  0.501  0.991  0.997  1.0
  Mo  Mo3  1  0.082  0.082  0.711  1.0
  Mo  Mo4  1  0.917  0.917  0.289  1.0
  H  H5  1  0.676  0.676  0.784  1.0
  H  H6  1  0.314  0.314  0.225  1.0
  H  H7  1  0.476  0.476  0.016  1.0
  O  O8  1  0.171  0.171  0.877  1.0
  O  O9  1  0.831  0.832  0.118  1.0
  O  O10  1  0.643  0.643  0.924  1.0
  O  O11  1  0.350  0.351  0.082  1.0
  O  O12  1  0.237  0.237  0.475  1.0
  O  O13  1  0.759  0.759  0.522  1.0
  O  O14  1  0.257  0.813  0.259  1.0
  O  O15  1  0.813  0.257  0.260  1.0
  O  O16  1  0.742  0.186  0.742  1.0
  O  O17  1  0.186  0.742  0.742  1.0
[/CIF]
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The material described by NaMo2Fe2H3O10 crystallizes in the monoclinic Cm space group. Na(1) is bonded to one O(5), one O(6), two equivalent O(7), and two equivalent O(8) atoms to form NaO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, corners with three equivalent Mo(1)O4 tetrahedra, and corners with three equivalent Mo(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. 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(8) atoms to form MoO4 tetrahedra that share corners with three equivalent Na(1)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-71°. In the second Mo site, Mo(2) is bonded to one O(2), one O(6), and two equivalent O(7) atoms to form MoO4 tetrahedra that share corners with three equivalent Na(1)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-70°. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Mo(1)O4 tetrahedra, corners with two equivalent Mo(2)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(4) and one O(5) atom. In the third H site, H(3) is bonded in a linear geometry to one O(3) and one O(4) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mo(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mo(2) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a distorted tetrahedral geometry to two equivalent Fe(1), one H(1), and one H(3) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to two equivalent Fe(1), one H(2), and one H(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one Mo(1), and one H(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Na(1) and one Mo(2) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Na(1), one Mo(2), and one Fe(1) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Na(1), one Mo(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_NaFe2Mo2H3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.844
_cell_length_b   5.845
_cell_length_c   7.734
_cell_angle_alpha   68.231
_cell_angle_beta   68.222
_cell_angle_gamma   68.840
_symmetry_Int_Tables_number   1
_cell_volume   220.045
_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
  Na  Na0  1  0.500  0.500  0.500  1.0
  Fe  Fe1  1  0.991  0.501  0.997  1.0
  Fe  Fe2  1  0.501  0.991  0.997  1.0
  Mo  Mo3  1  0.082  0.082  0.711  1.0
  Mo  Mo4  1  0.917  0.917  0.289  1.0
  H  H5  1  0.676  0.676  0.784  1.0
  H  H6  1  0.314  0.314  0.225  1.0
  H  H7  1  0.476  0.476  0.016  1.0
  O  O8  1  0.171  0.171  0.877  1.0
  O  O9  1  0.831  0.832  0.118  1.0
  O  O10  1  0.643  0.643  0.924  1.0
  O  O11  1  0.350  0.351  0.082  1.0
  O  O12  1  0.237  0.237  0.475  1.0
  O  O13  1  0.759  0.759  0.522  1.0
  O  O14  1  0.257  0.813  0.259  1.0
  O  O15  1  0.813  0.257  0.260  1.0
  O  O16  1  0.742  0.186  0.742  1.0
  O  O17  1  0.186  0.742  0.742  1.0
[/CIF]
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