The material structure described by Mo2FeH7O11 crystallizes in the triclinic P1 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(10), one O(3), one O(6), and one O(7) atom to form MoO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-42°. In the second Mo site, Mo(2) is bonded to one O(11), one O(4), one O(8), and one O(9) atom to form MoO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-48°. Fe(1) is bonded to one O(1), one O(2), one O(6), one O(7), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Mo(1)O4 tetrahedra and corners with two equivalent Mo(2)O4 tetrahedra. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) and one O(11) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(2) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(2) atom. In the fifth H site, H(5) is bonded in a distorted linear geometry to one O(3) and one O(5) atom. In the sixth H site, H(6) is bonded in a distorted single-bond geometry to one O(5) and one O(9) atom. In the seventh H site, H(7) is bonded in a linear geometry to one O(10) and one O(5) atom. There are eleven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one H(1), and one H(2) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one H(3), and one H(4) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Mo(1) and one H(5) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Mo(2) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one H(5), one H(6), and one H(7) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mo(1) and one Fe(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mo(1) and one Fe(1) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Mo(2) and one Fe(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Mo(2), one Fe(1), and one H(6) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Mo(1) and one H(7) atom. In the eleventh O site, O(11) is bonded in a distorted water-like geometry to one Mo(2) and one H(1) atom. is represented by the CIF file [CIF]
data_FeMo2H7O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.853
_cell_length_b   6.390
_cell_length_c   7.910
_cell_angle_alpha   97.172
_cell_angle_beta   107.418
_cell_angle_gamma   110.652
_symmetry_Int_Tables_number   1
_cell_volume   255.167
_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
  Fe  Fe0  1  0.980  0.474  0.484  1.0
  H  H1  1  0.234  0.793  0.347  1.0
  H  H2  1  0.962  0.815  0.313  1.0
  H  H3  1  0.742  0.177  0.641  1.0
  H  H4  1  0.035  0.222  0.721  1.0
  H  H5  1  0.646  0.928  0.021  1.0
  H  H6  1  0.585  0.132  0.134  1.0
  H  H7  1  0.558  0.124  0.917  1.0
  Mo  Mo8  1  0.651  0.565  0.782  1.0
  Mo  Mo9  1  0.334  0.422  0.206  1.0
  O  O10  1  0.097  0.783  0.400  1.0
  O  O11  1  0.892  0.191  0.602  1.0
  O  O12  1  0.787  0.759  0.003  1.0
  O  O13  1  0.203  0.316  0.966  1.0
  O  O14  1  0.536  0.024  0.011  1.0
  O  O15  1  0.876  0.639  0.662  1.0
  O  O16  1  0.352  0.588  0.654  1.0
  O  O17  1  0.076  0.314  0.298  1.0
  O  O18  1  0.611  0.335  0.299  1.0
  O  O19  1  0.589  0.272  0.790  1.0
  O  O20  1  0.448  0.725  0.263  1.0
[/CIF]
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The material structure described by Mo2FeH7O11 crystallizes in the triclinic P1 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(10), one O(3), one O(6), and one O(7) atom to form MoO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-42°. In the second Mo site, Mo(2) is bonded to one O(11), one O(4), one O(8), and one O(9) atom to form MoO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-48°. Fe(1) is bonded to one O(1), one O(2), one O(6), one O(7), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Mo(1)O4 tetrahedra and corners with two equivalent Mo(2)O4 tetrahedra. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) and one O(11) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(2) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(2) atom. In the fifth H site, H(5) is bonded in a distorted linear geometry to one O(3) and one O(5) atom. In the sixth H site, H(6) is bonded in a distorted single-bond geometry to one O(5) and one O(9) atom. In the seventh H site, H(7) is bonded in a linear geometry to one O(10) and one O(5) atom. There are eleven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one H(1), and one H(2) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one H(3), and one H(4) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Mo(1) and one H(5) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Mo(2) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one H(5), one H(6), and one H(7) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mo(1) and one Fe(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mo(1) and one Fe(1) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Mo(2) and one Fe(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Mo(2), one Fe(1), and one H(6) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Mo(1) and one H(7) atom. In the eleventh O site, O(11) is bonded in a distorted water-like geometry to one Mo(2) and one H(1) atom. is represented by the CIF file [CIF]
data_FeMo2H7O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.853
_cell_length_b   6.390
_cell_length_c   7.910
_cell_angle_alpha   97.172
_cell_angle_beta   107.418
_cell_angle_gamma   110.652
_symmetry_Int_Tables_number   1
_cell_volume   255.167
_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
  Fe  Fe0  1  0.980  0.474  0.484  1.0
  H  H1  1  0.234  0.793  0.347  1.0
  H  H2  1  0.962  0.815  0.313  1.0
  H  H3  1  0.742  0.177  0.641  1.0
  H  H4  1  0.035  0.222  0.721  1.0
  H  H5  1  0.646  0.928  0.021  1.0
  H  H6  1  0.585  0.132  0.134  1.0
  H  H7  1  0.558  0.124  0.917  1.0
  Mo  Mo8  1  0.651  0.565  0.782  1.0
  Mo  Mo9  1  0.334  0.422  0.206  1.0
  O  O10  1  0.097  0.783  0.400  1.0
  O  O11  1  0.892  0.191  0.602  1.0
  O  O12  1  0.787  0.759  0.003  1.0
  O  O13  1  0.203  0.316  0.966  1.0
  O  O14  1  0.536  0.024  0.011  1.0
  O  O15  1  0.876  0.639  0.662  1.0
  O  O16  1  0.352  0.588  0.654  1.0
  O  O17  1  0.076  0.314  0.298  1.0
  O  O18  1  0.611  0.335  0.299  1.0
  O  O19  1  0.589  0.272  0.790  1.0
  O  O20  1  0.448  0.725  0.263  1.0
[/CIF]
.