The material described by MoH4O5 crystallizes in the triclinic P1 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(7), one O(8), and two equivalent O(5) atoms. In the second Mo site, Mo(2) is bonded to one O(1), one O(10), one O(2), one O(9), and two equivalent O(6) atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are eight 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 linear geometry to one O(3) and one O(8) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to one O(3) and one O(8) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(4) atom. In the sixth H site, H(6) is bonded in a distorted linear geometry to one O(4) and one O(9) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(8) atom. In the eighth H site, H(8) is bonded in a linear geometry to one O(10) and one O(9) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Mo(1) and one Mo(2) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one Mo(2) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one H(1), one H(2), and one H(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one H(4), one H(5), and one H(6) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent Mo(1) atoms. In the sixth O site, O(6) is bonded in a distorted linear geometry to two equivalent Mo(2) atoms. In the seventh O site, O(7) is bonded in a single-bond geometry to one Mo(1) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Mo(1), one H(2), one H(3), and one H(7) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Mo(2), one H(6), and one H(8) atom. In the tenth O site, O(10) is bonded in a linear geometry to one Mo(2) and one H(8) atom. is represented by the CIF card [CIF]
data_MoH4O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.052
_cell_length_b   6.393
_cell_length_c   7.729
_cell_angle_alpha   97.540
_cell_angle_beta   90.127
_cell_angle_gamma   90.013
_symmetry_Int_Tables_number   1
_cell_volume   198.488
_cell_formula_units_Z   2
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
  Mo  Mo0  1  0.958  0.001  0.266  1.0
  Mo  Mo1  1  0.090  0.976  0.759  1.0
  H  H2  1  0.495  0.548  0.877  1.0
  H  H3  1  0.230  0.605  0.098  1.0
  H  H4  1  0.708  0.577  0.053  1.0
  H  H5  1  0.508  0.400  0.428  1.0
  H  H6  1  0.710  0.576  0.551  1.0
  H  H7  1  0.211  0.612  0.605  1.0
  H  H8  1  0.009  0.551  0.261  1.0
  H  H9  1  0.020  0.418  0.741  1.0
  O  O10  1  0.027  0.970  0.989  1.0
  O  O11  1  0.015  0.942  0.488  1.0
  O  O12  1  0.500  0.516  0.997  1.0
  O  O13  1  0.508  0.549  0.478  1.0
  O  O14  1  0.522  0.977  0.243  1.0
  O  O15  1  0.522  0.957  0.744  1.0
  O  O16  1  0.017  0.275  0.295  1.0
  O  O17  1  0.025  0.656  0.177  1.0
  O  O18  1  0.039  0.652  0.700  1.0
  O  O19  1  0.029  0.261  0.753  1.0
[/CIF]
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The material described by MoH4O5 crystallizes in the triclinic P1 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(7), one O(8), and two equivalent O(5) atoms. In the second Mo site, Mo(2) is bonded to one O(1), one O(10), one O(2), one O(9), and two equivalent O(6) atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are eight 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 linear geometry to one O(3) and one O(8) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to one O(3) and one O(8) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(4) atom. In the sixth H site, H(6) is bonded in a distorted linear geometry to one O(4) and one O(9) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(8) atom. In the eighth H site, H(8) is bonded in a linear geometry to one O(10) and one O(9) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Mo(1) and one Mo(2) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one Mo(2) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one H(1), one H(2), and one H(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one H(4), one H(5), and one H(6) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent Mo(1) atoms. In the sixth O site, O(6) is bonded in a distorted linear geometry to two equivalent Mo(2) atoms. In the seventh O site, O(7) is bonded in a single-bond geometry to one Mo(1) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Mo(1), one H(2), one H(3), and one H(7) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Mo(2), one H(6), and one H(8) atom. In the tenth O site, O(10) is bonded in a linear geometry to one Mo(2) and one H(8) atom. is represented by the CIF card [CIF]
data_MoH4O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.052
_cell_length_b   6.393
_cell_length_c   7.729
_cell_angle_alpha   97.540
_cell_angle_beta   90.127
_cell_angle_gamma   90.013
_symmetry_Int_Tables_number   1
_cell_volume   198.488
_cell_formula_units_Z   2
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
  Mo  Mo0  1  0.958  0.001  0.266  1.0
  Mo  Mo1  1  0.090  0.976  0.759  1.0
  H  H2  1  0.495  0.548  0.877  1.0
  H  H3  1  0.230  0.605  0.098  1.0
  H  H4  1  0.708  0.577  0.053  1.0
  H  H5  1  0.508  0.400  0.428  1.0
  H  H6  1  0.710  0.576  0.551  1.0
  H  H7  1  0.211  0.612  0.605  1.0
  H  H8  1  0.009  0.551  0.261  1.0
  H  H9  1  0.020  0.418  0.741  1.0
  O  O10  1  0.027  0.970  0.989  1.0
  O  O11  1  0.015  0.942  0.488  1.0
  O  O12  1  0.500  0.516  0.997  1.0
  O  O13  1  0.508  0.549  0.478  1.0
  O  O14  1  0.522  0.977  0.243  1.0
  O  O15  1  0.522  0.957  0.744  1.0
  O  O16  1  0.017  0.275  0.295  1.0
  O  O17  1  0.025  0.656  0.177  1.0
  O  O18  1  0.039  0.652  0.700  1.0
  O  O19  1  0.029  0.261  0.753  1.0
[/CIF]
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