The crystal structure described by Mg2V3O8 crystallizes in the trigonal P31c space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form MgO6 octahedra that share corners with six equivalent V(1)O6 octahedra, corners with three equivalent Mg(2)O4 tetrahedra, and edges with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the second Mg site, Mg(2) is bonded to one O(2) and three equivalent O(4) atoms to form MgO4 tetrahedra that share corners with three equivalent Mg(1)O6 octahedra and corners with nine equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-65°. 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 corners with two equivalent Mg(1)O6 octahedra, corners with three equivalent Mg(2)O4 tetrahedra,  an edgeedge with one Mg(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to three equivalent V(1) atoms. In the second O site, O(2) is bonded to one Mg(2) and three equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing OMgV3 trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1) and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded to one Mg(1), one Mg(2), and two equivalent V(1) atoms to form distorted OMg2V2 tetrahedra that share corners with two equivalent O(4)Mg2V2 tetrahedra,  a cornercorner with one O(2)MgV3 trigonal pyramid, edges with two equivalent O(4)Mg2V2 tetrahedra, and  an edgeedge with one O(2)MgV3 trigonal pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg2V3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.916
_cell_length_b   5.916
_cell_length_c   9.506
_cell_angle_alpha   90.002
_cell_angle_beta   89.998
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   288.100
_cell_formula_units_Z   2
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  0.667  0.333  0.022  1.0
  Mg  Mg1  1  0.333  0.667  0.522  1.0
  Mg  Mg2  1  0.667  0.333  0.422  1.0
  Mg  Mg3  1  0.333  0.667  0.922  1.0
  V  V4  1  0.838  0.164  0.744  1.0
  V  V5  1  0.836  0.674  0.744  1.0
  V  V6  1  0.326  0.162  0.744  1.0
  V  V7  1  0.674  0.837  0.244  1.0
  V  V8  1  0.163  0.326  0.244  1.0
  V  V9  1  0.163  0.837  0.244  1.0
  O  O10  1  1.000  0.000  0.353  1.0
  O  O11  1  0.000  0.000  0.853  1.0
  O  O12  1  0.333  0.667  0.132  1.0
  O  O13  1  0.667  0.333  0.632  1.0
  O  O14  1  0.852  0.178  0.146  1.0
  O  O15  1  0.673  0.822  0.646  1.0
  O  O16  1  0.149  0.327  0.646  1.0
  O  O17  1  0.822  0.673  0.146  1.0
  O  O18  1  0.327  0.148  0.146  1.0
  O  O19  1  0.178  0.851  0.646  1.0
  O  O20  1  0.506  0.468  0.865  1.0
  O  O21  1  0.037  0.532  0.365  1.0
  O  O22  1  0.494  0.963  0.365  1.0
  O  O23  1  0.532  0.037  0.865  1.0
  O  O24  1  0.963  0.494  0.865  1.0
  O  O25  1  0.468  0.506  0.365  1.0
[/CIF]
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The crystal structure described by Mg2V3O8 crystallizes in the trigonal P31c space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form MgO6 octahedra that share corners with six equivalent V(1)O6 octahedra, corners with three equivalent Mg(2)O4 tetrahedra, and edges with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the second Mg site, Mg(2) is bonded to one O(2) and three equivalent O(4) atoms to form MgO4 tetrahedra that share corners with three equivalent Mg(1)O6 octahedra and corners with nine equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-65°. 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 corners with two equivalent Mg(1)O6 octahedra, corners with three equivalent Mg(2)O4 tetrahedra,  an edgeedge with one Mg(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to three equivalent V(1) atoms. In the second O site, O(2) is bonded to one Mg(2) and three equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing OMgV3 trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1) and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded to one Mg(1), one Mg(2), and two equivalent V(1) atoms to form distorted OMg2V2 tetrahedra that share corners with two equivalent O(4)Mg2V2 tetrahedra,  a cornercorner with one O(2)MgV3 trigonal pyramid, edges with two equivalent O(4)Mg2V2 tetrahedra, and  an edgeedge with one O(2)MgV3 trigonal pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg2V3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.916
_cell_length_b   5.916
_cell_length_c   9.506
_cell_angle_alpha   90.002
_cell_angle_beta   89.998
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   288.100
_cell_formula_units_Z   2
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  0.667  0.333  0.022  1.0
  Mg  Mg1  1  0.333  0.667  0.522  1.0
  Mg  Mg2  1  0.667  0.333  0.422  1.0
  Mg  Mg3  1  0.333  0.667  0.922  1.0
  V  V4  1  0.838  0.164  0.744  1.0
  V  V5  1  0.836  0.674  0.744  1.0
  V  V6  1  0.326  0.162  0.744  1.0
  V  V7  1  0.674  0.837  0.244  1.0
  V  V8  1  0.163  0.326  0.244  1.0
  V  V9  1  0.163  0.837  0.244  1.0
  O  O10  1  1.000  0.000  0.353  1.0
  O  O11  1  0.000  0.000  0.853  1.0
  O  O12  1  0.333  0.667  0.132  1.0
  O  O13  1  0.667  0.333  0.632  1.0
  O  O14  1  0.852  0.178  0.146  1.0
  O  O15  1  0.673  0.822  0.646  1.0
  O  O16  1  0.149  0.327  0.646  1.0
  O  O17  1  0.822  0.673  0.146  1.0
  O  O18  1  0.327  0.148  0.146  1.0
  O  O19  1  0.178  0.851  0.646  1.0
  O  O20  1  0.506  0.468  0.865  1.0
  O  O21  1  0.037  0.532  0.365  1.0
  O  O22  1  0.494  0.963  0.365  1.0
  O  O23  1  0.532  0.037  0.865  1.0
  O  O24  1  0.963  0.494  0.865  1.0
  O  O25  1  0.468  0.506  0.365  1.0
[/CIF]
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