The crystal structure described by MgY2V2O8 crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form MgO4 tetrahedra that share corners with two equivalent V(2)O6 octahedra, corners with two equivalent Y(2)O6 pentagonal pyramids, and  an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. In the second Y site, Y(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted YO6 pentagonal pyramids that share corners with two equivalent V(2)O6 octahedra, corners with two equivalent Mg(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share edges with two equivalent V(2)O6 octahedra, edges with two equivalent Y(2)O6 pentagonal pyramids, and  an edgeedge with one Mg(1)O4 tetrahedra. In the second V site, V(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted VO6 octahedra that share corners with two equivalent Y(2)O6 pentagonal pyramids, corners with two equivalent Mg(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent Y(2)O6 pentagonal pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Y(1), and one V(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Y(1), one Y(2), one V(1), and one V(2) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Mg(1), one Y(2), and one V(2) atom. In the fourth O site, O(4) is bonded to one Y(1), one Y(2), one V(1), and one V(2) atom to form distorted corner-sharing OY2V2 trigonal pyramids. is represented by the CIF card [CIF]
data_Y2MgV2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.088
_cell_length_b   5.174
_cell_length_c   8.234
_cell_angle_alpha   111.699
_cell_angle_beta   111.455
_cell_angle_gamma   79.544
_symmetry_Int_Tables_number   1
_cell_volume   187.199
_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
  Y  Y0  1  0.596  0.846  0.193  1.0
  Y  Y1  1  0.423  0.174  0.847  1.0
  Mg  Mg2  1  0.267  0.517  0.534  1.0
  V  V3  1  0.072  0.322  0.144  1.0
  V  V4  1  0.932  0.682  0.863  1.0
  O  O5  1  0.361  0.206  0.332  1.0
  O  O6  1  0.971  0.625  0.332  1.0
  O  O7  1  0.745  0.486  0.945  1.0
  O  O8  1  0.200  0.959  0.945  1.0
  O  O9  1  0.590  0.763  0.693  1.0
  O  O10  1  0.104  0.431  0.693  1.0
  O  O11  1  0.276  0.519  0.075  1.0
  O  O12  1  0.800  0.057  0.076  1.0
[/CIF]
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The crystal structure described by MgY2V2O8 crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form MgO4 tetrahedra that share corners with two equivalent V(2)O6 octahedra, corners with two equivalent Y(2)O6 pentagonal pyramids, and  an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. In the second Y site, Y(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted YO6 pentagonal pyramids that share corners with two equivalent V(2)O6 octahedra, corners with two equivalent Mg(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share edges with two equivalent V(2)O6 octahedra, edges with two equivalent Y(2)O6 pentagonal pyramids, and  an edgeedge with one Mg(1)O4 tetrahedra. In the second V site, V(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted VO6 octahedra that share corners with two equivalent Y(2)O6 pentagonal pyramids, corners with two equivalent Mg(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent Y(2)O6 pentagonal pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Y(1), and one V(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Y(1), one Y(2), one V(1), and one V(2) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Mg(1), one Y(2), and one V(2) atom. In the fourth O site, O(4) is bonded to one Y(1), one Y(2), one V(1), and one V(2) atom to form distorted corner-sharing OY2V2 trigonal pyramids. is represented by the CIF card [CIF]
data_Y2MgV2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.088
_cell_length_b   5.174
_cell_length_c   8.234
_cell_angle_alpha   111.699
_cell_angle_beta   111.455
_cell_angle_gamma   79.544
_symmetry_Int_Tables_number   1
_cell_volume   187.199
_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
  Y  Y0  1  0.596  0.846  0.193  1.0
  Y  Y1  1  0.423  0.174  0.847  1.0
  Mg  Mg2  1  0.267  0.517  0.534  1.0
  V  V3  1  0.072  0.322  0.144  1.0
  V  V4  1  0.932  0.682  0.863  1.0
  O  O5  1  0.361  0.206  0.332  1.0
  O  O6  1  0.971  0.625  0.332  1.0
  O  O7  1  0.745  0.486  0.945  1.0
  O  O8  1  0.200  0.959  0.945  1.0
  O  O9  1  0.590  0.763  0.693  1.0
  O  O10  1  0.104  0.431  0.693  1.0
  O  O11  1  0.276  0.519  0.075  1.0
  O  O12  1  0.800  0.057  0.076  1.0
[/CIF]
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