The crystal structure described by Mo2FeH7O11 crystallizes in the triclinic P1 space group. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(11), one O(13), one O(19), and one O(6) atom to form MoO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-41°. In the second Mo site, Mo(2) is bonded to one O(12), one O(14), one O(20), and one O(5) atom to form MoO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-42°. In the third Mo site, Mo(3) is bonded to one O(16), one O(18), one O(22), 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 42-48°. In the fourth Mo site, Mo(4) is bonded to one O(15), one O(17), one O(21), and one O(8) atom to form MoO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-48°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(13), one O(16), one O(18), one O(2), and one O(3) atom to form FeO6 octahedra that share corners with two equivalent Mo(1)O4 tetrahedra and corners with two equivalent Mo(3)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(12), one O(14), one O(15), one O(17), and one O(4) atom to form FeO6 octahedra that share corners with two equivalent Mo(2)O4 tetrahedra and corners with two equivalent Mo(4)O4 tetrahedra. There are fourteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) and one O(21) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) and one O(22) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(1) 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 single-bond geometry to one O(3) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(4) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(3) and one O(7) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(4) and one O(8) atom. In the ninth H site, H(9) is bonded in a distorted linear geometry to one O(10) and one O(6) atom. In the tenth H site, H(10) is bonded in a distorted linear geometry to one O(5) and one O(9) atom. In the eleventh H site, H(11) is bonded in a distorted single-bond geometry to one O(18) and one O(9) atom. In the twelfth H site, H(12) is bonded in a distorted single-bond geometry to one O(10) and one O(17) atom. In the thirteenth H site, H(13) is bonded in a linear geometry to one O(19) and one O(9) atom. In the fourteenth H site, H(14) is bonded in a linear geometry to one O(10) and one O(20) atom. There are twenty-two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2), one H(1), and one H(3) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one H(2), and one H(4) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one H(5), and one H(7) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2), one H(6), and one H(8) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Mo(2) and one H(10) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Mo(1) and one H(9) atom. In the seventh O site, O(7) is bonded in a distorted linear geometry to one Mo(3) and one H(7) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to one Mo(4) and one H(8) atom. In the ninth O site, O(9) is bonded in a trigonal non-coplanar geometry to one H(10), one H(11), and one H(13) atom. In the tenth O site, O(10) is bonded in a trigonal non-coplanar geometry to one H(12), one H(14), and one H(9) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Mo(1) and one Fe(1) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Mo(2) and one Fe(2) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Mo(1) and one Fe(1) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Mo(2) and one Fe(2) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one Mo(4) and one Fe(2) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Mo(3) and one Fe(1) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal non-coplanar geometry to one Mo(4), one Fe(2), and one H(12) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal non-coplanar geometry to one Mo(3), one Fe(1), and one H(11) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Mo(1) and one H(13) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one Mo(2) and one H(14) atom. In the twenty-first O site, O(21) is bonded in a distorted water-like geometry to one Mo(4) and one H(1) atom. In the twenty-second O site, O(22) is bonded in a distorted water-like geometry to one Mo(3) and one H(2) atom. is represented by the CIF card [CIF]
data_FeMo2H7O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.867
_cell_length_b   6.407
_cell_length_c   7.874
_cell_angle_alpha   97.119
_cell_angle_beta   107.767
_cell_angle_gamma   110.338
_symmetry_Int_Tables_number   1
_cell_volume   255.366
_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  0.476  0.485  1.0
  H  H1  1  0.236  0.790  0.351  1.0
  H  H2  1  0.958  0.799  0.294  1.0
  H  H3  1  0.741  0.173  0.634  1.0
  H  H4  1  0.036  0.232  0.729  1.0
  H  H5  1  0.648  0.929  0.023  1.0
  H  H6  1  0.585  0.132  0.135  1.0
  H  H7  1  0.559  0.123  0.917  1.0
  Mo  Mo8  1  0.651  0.566  0.783  1.0
  Mo  Mo9  1  0.333  0.422  0.206  1.0
  O  O10  1  0.091  0.780  0.395  1.0
  O  O11  1  0.898  0.197  0.604  1.0
  O  O12  1  0.788  0.757  0.008  1.0
  O  O13  1  0.201  0.317  0.965  1.0
  O  O14  1  0.538  0.024  0.012  1.0
  O  O15  1  0.874  0.638  0.663  1.0
  O  O16  1  0.353  0.592  0.655  1.0
  O  O17  1  0.077  0.316  0.298  1.0
  O  O18  1  0.610  0.334  0.299  1.0
  O  O19  1  0.587  0.273  0.790  1.0
  O  O20  1  0.448  0.724  0.265  1.0
[/CIF]
.
The crystal structure described by Mo2FeH7O11 crystallizes in the triclinic P1 space group. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(11), one O(13), one O(19), and one O(6) atom to form MoO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-41°. In the second Mo site, Mo(2) is bonded to one O(12), one O(14), one O(20), and one O(5) atom to form MoO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-42°. In the third Mo site, Mo(3) is bonded to one O(16), one O(18), one O(22), 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 42-48°. In the fourth Mo site, Mo(4) is bonded to one O(15), one O(17), one O(21), and one O(8) atom to form MoO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-48°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(13), one O(16), one O(18), one O(2), and one O(3) atom to form FeO6 octahedra that share corners with two equivalent Mo(1)O4 tetrahedra and corners with two equivalent Mo(3)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(12), one O(14), one O(15), one O(17), and one O(4) atom to form FeO6 octahedra that share corners with two equivalent Mo(2)O4 tetrahedra and corners with two equivalent Mo(4)O4 tetrahedra. There are fourteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) and one O(21) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) and one O(22) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(1) 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 single-bond geometry to one O(3) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(4) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(3) and one O(7) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(4) and one O(8) atom. In the ninth H site, H(9) is bonded in a distorted linear geometry to one O(10) and one O(6) atom. In the tenth H site, H(10) is bonded in a distorted linear geometry to one O(5) and one O(9) atom. In the eleventh H site, H(11) is bonded in a distorted single-bond geometry to one O(18) and one O(9) atom. In the twelfth H site, H(12) is bonded in a distorted single-bond geometry to one O(10) and one O(17) atom. In the thirteenth H site, H(13) is bonded in a linear geometry to one O(19) and one O(9) atom. In the fourteenth H site, H(14) is bonded in a linear geometry to one O(10) and one O(20) atom. There are twenty-two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2), one H(1), and one H(3) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one H(2), and one H(4) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one H(5), and one H(7) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2), one H(6), and one H(8) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Mo(2) and one H(10) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Mo(1) and one H(9) atom. In the seventh O site, O(7) is bonded in a distorted linear geometry to one Mo(3) and one H(7) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to one Mo(4) and one H(8) atom. In the ninth O site, O(9) is bonded in a trigonal non-coplanar geometry to one H(10), one H(11), and one H(13) atom. In the tenth O site, O(10) is bonded in a trigonal non-coplanar geometry to one H(12), one H(14), and one H(9) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Mo(1) and one Fe(1) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Mo(2) and one Fe(2) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Mo(1) and one Fe(1) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Mo(2) and one Fe(2) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one Mo(4) and one Fe(2) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Mo(3) and one Fe(1) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal non-coplanar geometry to one Mo(4), one Fe(2), and one H(12) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal non-coplanar geometry to one Mo(3), one Fe(1), and one H(11) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Mo(1) and one H(13) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one Mo(2) and one H(14) atom. In the twenty-first O site, O(21) is bonded in a distorted water-like geometry to one Mo(4) and one H(1) atom. In the twenty-second O site, O(22) is bonded in a distorted water-like geometry to one Mo(3) and one H(2) atom. is represented by the CIF card [CIF]
data_FeMo2H7O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.867
_cell_length_b   6.407
_cell_length_c   7.874
_cell_angle_alpha   97.119
_cell_angle_beta   107.767
_cell_angle_gamma   110.338
_symmetry_Int_Tables_number   1
_cell_volume   255.366
_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  0.476  0.485  1.0
  H  H1  1  0.236  0.790  0.351  1.0
  H  H2  1  0.958  0.799  0.294  1.0
  H  H3  1  0.741  0.173  0.634  1.0
  H  H4  1  0.036  0.232  0.729  1.0
  H  H5  1  0.648  0.929  0.023  1.0
  H  H6  1  0.585  0.132  0.135  1.0
  H  H7  1  0.559  0.123  0.917  1.0
  Mo  Mo8  1  0.651  0.566  0.783  1.0
  Mo  Mo9  1  0.333  0.422  0.206  1.0
  O  O10  1  0.091  0.780  0.395  1.0
  O  O11  1  0.898  0.197  0.604  1.0
  O  O12  1  0.788  0.757  0.008  1.0
  O  O13  1  0.201  0.317  0.965  1.0
  O  O14  1  0.538  0.024  0.012  1.0
  O  O15  1  0.874  0.638  0.663  1.0
  O  O16  1  0.353  0.592  0.655  1.0
  O  O17  1  0.077  0.316  0.298  1.0
  O  O18  1  0.610  0.334  0.299  1.0
  O  O19  1  0.587  0.273  0.790  1.0
  O  O20  1  0.448  0.724  0.265  1.0
[/CIF]
.