The compound described by MgTi2V2O8 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form MgO6 octahedra that share corners with two equivalent V(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and  a faceface with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(4), one O(6), one O(7), and one O(8) atom to form distorted TiO6 octahedra that share corners with four equivalent V(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form VO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, corners with four equivalent V(2)O6 octahedra, and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-58°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(5), one O(7), and one O(8) atom to form VO6 octahedra that share corners with four equivalent V(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-57°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(2), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one V(2) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Mg(1), one Ti(1), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Mg(1), one Ti(1), one Ti(2), and one V(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(1), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(1), one Ti(2), and one V(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ti(2), one V(1), and one V(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(1), one Ti(2), and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi2V2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.652
_cell_length_b   5.649
_cell_length_c   5.811
_cell_angle_alpha   74.870
_cell_angle_beta   105.892
_cell_angle_gamma   63.501
_symmetry_Int_Tables_number   1
_cell_volume   143.013
_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  0.486  0.495  0.467  1.0
  Ti  Ti1  1  0.784  0.780  0.491  1.0
  Ti  Ti2  1  0.495  0.527  0.951  1.0
  V  V3  1  0.201  0.228  0.483  1.0
  V  V4  1  0.975  0.011  0.974  1.0
  O  O5  1  0.519  0.244  0.800  1.0
  O  O6  1  0.042  0.744  0.791  1.0
  O  O7  1  0.930  0.330  0.648  1.0
  O  O8  1  0.477  0.772  0.650  1.0
  O  O9  1  0.017  0.695  0.311  1.0
  O  O10  1  0.499  0.188  0.331  1.0
  O  O11  1  0.910  0.269  0.165  1.0
  O  O12  1  0.428  0.765  0.140  1.0
[/CIF]
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The compound described by MgTi2V2O8 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form MgO6 octahedra that share corners with two equivalent V(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and  a faceface with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(4), one O(6), one O(7), and one O(8) atom to form distorted TiO6 octahedra that share corners with four equivalent V(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form VO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, corners with four equivalent V(2)O6 octahedra, and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-58°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(5), one O(7), and one O(8) atom to form VO6 octahedra that share corners with four equivalent V(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-57°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(2), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one V(2) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Mg(1), one Ti(1), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Mg(1), one Ti(1), one Ti(2), and one V(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(1), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(1), one Ti(2), and one V(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ti(2), one V(1), and one V(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(1), one Ti(2), and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi2V2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.652
_cell_length_b   5.649
_cell_length_c   5.811
_cell_angle_alpha   74.870
_cell_angle_beta   105.892
_cell_angle_gamma   63.501
_symmetry_Int_Tables_number   1
_cell_volume   143.013
_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  0.486  0.495  0.467  1.0
  Ti  Ti1  1  0.784  0.780  0.491  1.0
  Ti  Ti2  1  0.495  0.527  0.951  1.0
  V  V3  1  0.201  0.228  0.483  1.0
  V  V4  1  0.975  0.011  0.974  1.0
  O  O5  1  0.519  0.244  0.800  1.0
  O  O6  1  0.042  0.744  0.791  1.0
  O  O7  1  0.930  0.330  0.648  1.0
  O  O8  1  0.477  0.772  0.650  1.0
  O  O9  1  0.017  0.695  0.311  1.0
  O  O10  1  0.499  0.188  0.331  1.0
  O  O11  1  0.910  0.269  0.165  1.0
  O  O12  1  0.428  0.765  0.140  1.0
[/CIF]
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