The material structure described by MgV2In2O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic P2 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MgO6 octahedra that share corners with four equivalent V(1)O6 octahedra, edges with two equivalent In(1)O6 octahedra, edges with two equivalent In(2)O6 octahedra, and faces with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-49°. 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(3) atoms to form distorted VO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra, corners with four equivalent In(1)O6 octahedra, corners with four equivalent In(2)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-57°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with four equivalent In(1)O6 octahedra, corners with four equivalent In(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and faces with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-52°. There are two inequivalent In sites. In the first In site, In(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form InO6 octahedra that share corners with four equivalent V(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with two equivalent In(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. In the second In site, In(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form InO6 octahedra that share corners with four equivalent V(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-57°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), one V(1), one V(2), and one In(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Mg(1), one V(1), one V(2), and one In(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one V(1), one In(1), and one In(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one V(2), one In(1), and one In(2) atom. is represented by the CIF file [CIF]
data_MgV2In2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.956
_cell_length_b   5.115
_cell_length_c   6.024
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   91.124
_symmetry_Int_Tables_number   1
_cell_volume   152.681
_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  0.500  0.750  0.894  1.0
  V  V1  1  0.000  0.250  0.162  1.0
  V  V2  1  0.000  0.750  0.853  1.0
  In  In3  1  0.500  0.250  0.646  1.0
  In  In4  1  0.500  0.750  0.351  1.0
  O  O5  1  0.786  0.049  0.891  1.0
  O  O6  1  0.214  0.451  0.891  1.0
  O  O7  1  0.230  0.936  0.095  1.0
  O  O8  1  0.770  0.564  0.095  1.0
  O  O9  1  0.749  0.107  0.361  1.0
  O  O10  1  0.251  0.393  0.361  1.0
  O  O11  1  0.272  0.894  0.642  1.0
  O  O12  1  0.728  0.606  0.642  1.0
[/CIF]
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The material structure described by MgV2In2O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic P2 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MgO6 octahedra that share corners with four equivalent V(1)O6 octahedra, edges with two equivalent In(1)O6 octahedra, edges with two equivalent In(2)O6 octahedra, and faces with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-49°. 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(3) atoms to form distorted VO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra, corners with four equivalent In(1)O6 octahedra, corners with four equivalent In(2)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-57°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with four equivalent In(1)O6 octahedra, corners with four equivalent In(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and faces with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-52°. There are two inequivalent In sites. In the first In site, In(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form InO6 octahedra that share corners with four equivalent V(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with two equivalent In(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. In the second In site, In(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form InO6 octahedra that share corners with four equivalent V(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-57°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), one V(1), one V(2), and one In(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Mg(1), one V(1), one V(2), and one In(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one V(1), one In(1), and one In(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one V(2), one In(1), and one In(2) atom. is represented by the CIF file [CIF]
data_MgV2In2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.956
_cell_length_b   5.115
_cell_length_c   6.024
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   91.124
_symmetry_Int_Tables_number   1
_cell_volume   152.681
_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  0.500  0.750  0.894  1.0
  V  V1  1  0.000  0.250  0.162  1.0
  V  V2  1  0.000  0.750  0.853  1.0
  In  In3  1  0.500  0.250  0.646  1.0
  In  In4  1  0.500  0.750  0.351  1.0
  O  O5  1  0.786  0.049  0.891  1.0
  O  O6  1  0.214  0.451  0.891  1.0
  O  O7  1  0.230  0.936  0.095  1.0
  O  O8  1  0.770  0.564  0.095  1.0
  O  O9  1  0.749  0.107  0.361  1.0
  O  O10  1  0.251  0.393  0.361  1.0
  O  O11  1  0.272  0.894  0.642  1.0
  O  O12  1  0.728  0.606  0.642  1.0
[/CIF]
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