The material described by MgTiV3O8 crystallizes in the monoclinic Cm space group. Mg(1) is bonded to one O(6), one O(7), one O(8), and two equivalent O(3) atoms to form MgO5 trigonal bipyramids that share corners with two equivalent Mg(1)O5 trigonal bipyramids,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. Ti(1) is bonded in a 5-coordinate geometry to one O(5), one O(6), one O(7), one O(8), and two equivalent O(2) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(8) atoms to form VO6 octahedra that share  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra, and edges with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 9-27°. In the second V site, V(2) is bonded to one O(4), one O(5), one O(6), one O(7), and two equivalent O(1) atoms to form VO6 octahedra that share  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 22-27°. In the third V site, V(3) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(7) atoms to form VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra,  an edgeedge with one V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 9-22°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one V(3) and two equivalent V(2) atoms. In the second O site, O(2) is bonded to two equivalent Ti(1), one V(1), and one V(3) atom to form OTi2V2 trigonal pyramids that share corners with two equivalent O(2)Ti2V2 trigonal pyramids and edges with two equivalent O(8)MgTiV2 trigonal pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1), one V(1), and one V(3) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one V(1), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Ti(1), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a T-shaped geometry to one Mg(1), one Ti(1), and one V(2) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(1), one V(2), and two equivalent V(3) atoms. In the eighth O site, O(8) is bonded to one Mg(1), one Ti(1), and two equivalent V(1) atoms to form OMgTiV2 trigonal pyramids that share corners with two equivalent O(8)MgTiV2 trigonal pyramids and edges with two equivalent O(2)Ti2V2 trigonal pyramids. is represented by the CIF card [CIF]
data_MgTiV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.511
_cell_length_b   6.510
_cell_length_c   6.798
_cell_angle_alpha   75.410
_cell_angle_beta   104.587
_cell_angle_gamma   145.111
_symmetry_Int_Tables_number   1
_cell_volume   158.980
_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  0.823  0.176  0.989  1.0
  Ti  Ti1  1  0.690  0.310  0.279  1.0
  V  V2  1  0.397  0.602  0.322  1.0
  V  V3  1  0.600  0.400  0.687  1.0
  V  V4  1  0.294  0.706  0.682  1.0
  O  O5  1  0.139  0.861  0.697  1.0
  O  O6  1  0.232  0.768  0.357  1.0
  O  O7  1  0.355  0.644  0.981  1.0
  O  O8  1  0.432  0.567  0.629  1.0
  O  O9  1  0.561  0.438  0.374  1.0
  O  O10  1  0.653  0.346  0.012  1.0
  O  O11  1  0.769  0.230  0.680  1.0
  O  O12  1  0.859  0.140  0.290  1.0
[/CIF]
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The material described by MgTiV3O8 crystallizes in the monoclinic Cm space group. Mg(1) is bonded to one O(6), one O(7), one O(8), and two equivalent O(3) atoms to form MgO5 trigonal bipyramids that share corners with two equivalent Mg(1)O5 trigonal bipyramids,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. Ti(1) is bonded in a 5-coordinate geometry to one O(5), one O(6), one O(7), one O(8), and two equivalent O(2) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(8) atoms to form VO6 octahedra that share  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra, and edges with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 9-27°. In the second V site, V(2) is bonded to one O(4), one O(5), one O(6), one O(7), and two equivalent O(1) atoms to form VO6 octahedra that share  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 22-27°. In the third V site, V(3) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(7) atoms to form VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra,  an edgeedge with one V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 9-22°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one V(3) and two equivalent V(2) atoms. In the second O site, O(2) is bonded to two equivalent Ti(1), one V(1), and one V(3) atom to form OTi2V2 trigonal pyramids that share corners with two equivalent O(2)Ti2V2 trigonal pyramids and edges with two equivalent O(8)MgTiV2 trigonal pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1), one V(1), and one V(3) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one V(1), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Ti(1), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a T-shaped geometry to one Mg(1), one Ti(1), and one V(2) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(1), one V(2), and two equivalent V(3) atoms. In the eighth O site, O(8) is bonded to one Mg(1), one Ti(1), and two equivalent V(1) atoms to form OMgTiV2 trigonal pyramids that share corners with two equivalent O(8)MgTiV2 trigonal pyramids and edges with two equivalent O(2)Ti2V2 trigonal pyramids. is represented by the CIF card [CIF]
data_MgTiV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.511
_cell_length_b   6.510
_cell_length_c   6.798
_cell_angle_alpha   75.410
_cell_angle_beta   104.587
_cell_angle_gamma   145.111
_symmetry_Int_Tables_number   1
_cell_volume   158.980
_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  0.823  0.176  0.989  1.0
  Ti  Ti1  1  0.690  0.310  0.279  1.0
  V  V2  1  0.397  0.602  0.322  1.0
  V  V3  1  0.600  0.400  0.687  1.0
  V  V4  1  0.294  0.706  0.682  1.0
  O  O5  1  0.139  0.861  0.697  1.0
  O  O6  1  0.232  0.768  0.357  1.0
  O  O7  1  0.355  0.644  0.981  1.0
  O  O8  1  0.432  0.567  0.629  1.0
  O  O9  1  0.561  0.438  0.374  1.0
  O  O10  1  0.653  0.346  0.012  1.0
  O  O11  1  0.769  0.230  0.680  1.0
  O  O12  1  0.859  0.140  0.290  1.0
[/CIF]
.