The material structure described by MgV2H2O5 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), one O(4), one O(5), and two equivalent O(1) atoms to form distorted MgO5 trigonal bipyramids that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent Mg(1)O5 trigonal bipyramids, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-52°. 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 VO6 octahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Mg(1)O5 trigonal bipyramid, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 23°. 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 VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Mg(1)O5 trigonal bipyramids, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 23°. 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 distorted single-bond geometry to one O(3) and one O(4) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a see-saw-like geometry to two equivalent Mg(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one V(1), and two equivalent V(2) atoms. In the third O site, O(3) is bonded to one V(2), two equivalent V(1), and one H(2) atom to form distorted corner-sharing OV3H tetrahedra. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like 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 one Mg(1), two equivalent V(2), and one H(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV2H2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.236
_cell_length_b   5.140
_cell_length_c   6.442
_cell_angle_alpha   92.040
_cell_angle_beta   103.980
_cell_angle_gamma   89.281
_symmetry_Int_Tables_number   1
_cell_volume   103.899
_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  0.525  0.782  0.061  1.0
  V  V1  1  0.850  0.581  0.683  1.0
  V  V2  1  0.143  0.392  0.297  1.0
  H  H3  1  0.681  0.009  0.361  1.0
  H  H4  1  0.350  0.033  0.691  1.0
  O  O5  1  0.005  0.563  0.009  1.0
  O  O6  1  0.669  0.634  0.367  1.0
  O  O7  1  0.298  0.344  0.611  1.0
  O  O8  1  0.381  0.850  0.744  1.0
  O  O9  1  0.619  0.124  0.237  1.0
[/CIF]
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The material structure described by MgV2H2O5 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), one O(4), one O(5), and two equivalent O(1) atoms to form distorted MgO5 trigonal bipyramids that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent Mg(1)O5 trigonal bipyramids, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-52°. 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 VO6 octahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Mg(1)O5 trigonal bipyramid, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 23°. 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 VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Mg(1)O5 trigonal bipyramids, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 23°. 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 distorted single-bond geometry to one O(3) and one O(4) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a see-saw-like geometry to two equivalent Mg(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one V(1), and two equivalent V(2) atoms. In the third O site, O(3) is bonded to one V(2), two equivalent V(1), and one H(2) atom to form distorted corner-sharing OV3H tetrahedra. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like 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 one Mg(1), two equivalent V(2), and one H(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV2H2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.236
_cell_length_b   5.140
_cell_length_c   6.442
_cell_angle_alpha   92.040
_cell_angle_beta   103.980
_cell_angle_gamma   89.281
_symmetry_Int_Tables_number   1
_cell_volume   103.899
_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  0.525  0.782  0.061  1.0
  V  V1  1  0.850  0.581  0.683  1.0
  V  V2  1  0.143  0.392  0.297  1.0
  H  H3  1  0.681  0.009  0.361  1.0
  H  H4  1  0.350  0.033  0.691  1.0
  O  O5  1  0.005  0.563  0.009  1.0
  O  O6  1  0.669  0.634  0.367  1.0
  O  O7  1  0.298  0.344  0.611  1.0
  O  O8  1  0.381  0.850  0.744  1.0
  O  O9  1  0.619  0.124  0.237  1.0
[/CIF]
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