The crystal structure described by MgV2H2O5 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(2), and two equivalent O(5) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second V site, V(2) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(5) atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(4) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one V(1) and one V(2) atom. In the second O site, O(2) is bonded to two equivalent Mg(1), one V(1), and two equivalent V(2) atoms to form OMg2V3 square pyramids that share corners with two equivalent O(3)MgV3 trigonal pyramids, edges with two equivalent O(2)Mg2V3 square pyramids, and edges with two equivalent O(3)MgV3 trigonal pyramids. In the third O site, O(3) is bonded to one Mg(1), one V(2), and two equivalent V(1) atoms to form OMgV3 trigonal pyramids that share corners with two equivalent O(2)Mg2V3 square pyramids, corners with two equivalent O(3)MgV3 trigonal pyramids, and edges with two equivalent O(2)Mg2V3 square pyramids. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Mg(1), two equivalent V(1), and one H(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Mg(1), two equivalent V(2), and one H(1) atom. is represented by the CIF card [CIF]
data_MgV2H2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.086
_cell_length_b   5.185
_cell_length_c   6.515
_cell_angle_alpha   101.574
_cell_angle_beta   103.702
_cell_angle_gamma   89.993
_symmetry_Int_Tables_number   1
_cell_volume   99.081
_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
  Mg  Mg0  1  0.226  0.951  0.453  1.0
  V  V1  1  0.860  0.569  0.721  1.0
  V  V2  1  0.134  0.411  0.267  1.0
  H  H3  1  0.551  0.974  0.102  1.0
  H  H4  1  0.421  0.047  0.841  1.0
  O  O5  1  0.995  0.477  0.990  1.0
  O  O6  1  0.700  0.668  0.401  1.0
  O  O7  1  0.290  0.335  0.583  1.0
  O  O8  1  0.383  0.863  0.765  1.0
  O  O9  1  0.618  0.111  0.235  1.0
[/CIF]
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The crystal structure described by MgV2H2O5 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(2), and two equivalent O(5) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second V site, V(2) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(5) atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(4) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one V(1) and one V(2) atom. In the second O site, O(2) is bonded to two equivalent Mg(1), one V(1), and two equivalent V(2) atoms to form OMg2V3 square pyramids that share corners with two equivalent O(3)MgV3 trigonal pyramids, edges with two equivalent O(2)Mg2V3 square pyramids, and edges with two equivalent O(3)MgV3 trigonal pyramids. In the third O site, O(3) is bonded to one Mg(1), one V(2), and two equivalent V(1) atoms to form OMgV3 trigonal pyramids that share corners with two equivalent O(2)Mg2V3 square pyramids, corners with two equivalent O(3)MgV3 trigonal pyramids, and edges with two equivalent O(2)Mg2V3 square pyramids. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Mg(1), two equivalent V(1), and one H(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Mg(1), two equivalent V(2), and one H(1) atom. is represented by the CIF card [CIF]
data_MgV2H2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.086
_cell_length_b   5.185
_cell_length_c   6.515
_cell_angle_alpha   101.574
_cell_angle_beta   103.702
_cell_angle_gamma   89.993
_symmetry_Int_Tables_number   1
_cell_volume   99.081
_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
  Mg  Mg0  1  0.226  0.951  0.453  1.0
  V  V1  1  0.860  0.569  0.721  1.0
  V  V2  1  0.134  0.411  0.267  1.0
  H  H3  1  0.551  0.974  0.102  1.0
  H  H4  1  0.421  0.047  0.841  1.0
  O  O5  1  0.995  0.477  0.990  1.0
  O  O6  1  0.700  0.668  0.401  1.0
  O  O7  1  0.290  0.335  0.583  1.0
  O  O8  1  0.383  0.863  0.765  1.0
  O  O9  1  0.618  0.111  0.235  1.0
[/CIF]
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