The material described by MgV2(SO5)2 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent S(1)O4 tetrahedra, and faces with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 61°. V(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form distorted VO6 octahedra that share  a cornercorner with one Mg(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with four equivalent S(1)O4 tetrahedra, and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-61°. S(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form SO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-60°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one S(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one S(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1) and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one S(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV2(SO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.083
_cell_length_b   6.631
_cell_length_c   6.631
_cell_angle_alpha   89.551
_cell_angle_beta   93.391
_cell_angle_gamma   93.156
_symmetry_Int_Tables_number   1
_cell_volume   178.921
_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  0.355  0.747  0.747  1.0
  V  V2  1  0.645  0.253  0.253  1.0
  S  S3  1  0.498  0.745  0.257  1.0
  S  S4  1  0.502  0.255  0.743  1.0
  O  O5  1  0.726  0.252  0.931  1.0
  O  O6  1  0.694  0.567  0.259  1.0
  O  O7  1  0.191  0.214  0.213  1.0
  O  O8  1  0.809  0.786  0.787  1.0
  O  O9  1  0.724  0.932  0.245  1.0
  O  O10  1  0.698  0.243  0.566  1.0
  O  O11  1  0.302  0.757  0.434  1.0
  O  O12  1  0.276  0.068  0.755  1.0
  O  O13  1  0.306  0.433  0.741  1.0
  O  O14  1  0.274  0.748  0.069  1.0
[/CIF]
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The material described by MgV2(SO5)2 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent S(1)O4 tetrahedra, and faces with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 61°. V(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form distorted VO6 octahedra that share  a cornercorner with one Mg(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with four equivalent S(1)O4 tetrahedra, and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-61°. S(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form SO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-60°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one S(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one S(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1) and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one S(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV2(SO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.083
_cell_length_b   6.631
_cell_length_c   6.631
_cell_angle_alpha   89.551
_cell_angle_beta   93.391
_cell_angle_gamma   93.156
_symmetry_Int_Tables_number   1
_cell_volume   178.921
_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  0.355  0.747  0.747  1.0
  V  V2  1  0.645  0.253  0.253  1.0
  S  S3  1  0.498  0.745  0.257  1.0
  S  S4  1  0.502  0.255  0.743  1.0
  O  O5  1  0.726  0.252  0.931  1.0
  O  O6  1  0.694  0.567  0.259  1.0
  O  O7  1  0.191  0.214  0.213  1.0
  O  O8  1  0.809  0.786  0.787  1.0
  O  O9  1  0.724  0.932  0.245  1.0
  O  O10  1  0.698  0.243  0.566  1.0
  O  O11  1  0.302  0.757  0.434  1.0
  O  O12  1  0.276  0.068  0.755  1.0
  O  O13  1  0.306  0.433  0.741  1.0
  O  O14  1  0.274  0.748  0.069  1.0
[/CIF]
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