The material structure described by MgV2H2O5 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form distorted MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with six equivalent V(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and faces with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-78°. V(1) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra, corners with three equivalent Mg(1)O6 octahedra, edges with four equivalent V(1)O6 octahedra, and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-78°. H(1) is bonded in a distorted linear geometry to one O(2) and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted square co-planar geometry to two equivalent Mg(1) and two equivalent V(1) atoms. In the second O site, O(2) is bonded to three equivalent V(1) and one H(1) atom to form a mixture of distorted edge and corner-sharing OV3H tetrahedra. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Mg(1), two equivalent V(1), and one H(1) atom. is represented by the CIF file [CIF]
data_MgV2H2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.077
_cell_length_b   4.835
_cell_length_c   6.506
_cell_angle_alpha   92.910
_cell_angle_beta   103.680
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   93.939
_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  0.000  0.000  0.000  1.0
  V  V1  1  0.852  0.559  0.704  1.0
  V  V2  1  0.148  0.441  0.296  1.0
  H  H3  1  0.658  0.958  0.316  1.0
  H  H4  1  0.342  0.042  0.684  1.0
  O  O5  1  0.000  0.500  0.000  1.0
  O  O6  1  0.700  0.680  0.400  1.0
  O  O7  1  0.300  0.320  0.600  1.0
  O  O8  1  0.394  0.880  0.788  1.0
  O  O9  1  0.606  0.120  0.212  1.0
[/CIF]
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The material structure described by MgV2H2O5 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form distorted MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with six equivalent V(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and faces with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-78°. V(1) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra, corners with three equivalent Mg(1)O6 octahedra, edges with four equivalent V(1)O6 octahedra, and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-78°. H(1) is bonded in a distorted linear geometry to one O(2) and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted square co-planar geometry to two equivalent Mg(1) and two equivalent V(1) atoms. In the second O site, O(2) is bonded to three equivalent V(1) and one H(1) atom to form a mixture of distorted edge and corner-sharing OV3H tetrahedra. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Mg(1), two equivalent V(1), and one H(1) atom. is represented by the CIF file [CIF]
data_MgV2H2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.077
_cell_length_b   4.835
_cell_length_c   6.506
_cell_angle_alpha   92.910
_cell_angle_beta   103.680
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   93.939
_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  0.000  0.000  0.000  1.0
  V  V1  1  0.852  0.559  0.704  1.0
  V  V2  1  0.148  0.441  0.296  1.0
  H  H3  1  0.658  0.958  0.316  1.0
  H  H4  1  0.342  0.042  0.684  1.0
  O  O5  1  0.000  0.500  0.000  1.0
  O  O6  1  0.700  0.680  0.400  1.0
  O  O7  1  0.300  0.320  0.600  1.0
  O  O8  1  0.394  0.880  0.788  1.0
  O  O9  1  0.606  0.120  0.212  1.0
[/CIF]
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