The material described by MgTi2O5 crystallizes in the orthorhombic Cmcm space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Ti(1) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 31-48°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1) and three equivalent Ti(1) atoms to form OMgTi3 trigonal pyramids that share  a cornercorner with one O(3)Mg2Ti2 trigonal pyramid, corners with three equivalent O(1)MgTi3 trigonal pyramids, edges with two equivalent O(3)Mg2Ti2 trigonal pyramids, and edges with two equivalent O(1)MgTi3 trigonal pyramids. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded to two equivalent Mg(1) and two equivalent Ti(1) atoms to form distorted OMg2Ti2 trigonal pyramids that share corners with two equivalent O(3)Mg2Ti2 trigonal pyramids, corners with two equivalent O(1)MgTi3 trigonal pyramids, and edges with four equivalent O(1)MgTi3 trigonal pyramids. is represented by the CIF card [CIF]
data_MgTi2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.741
_cell_length_b   5.214
_cell_length_c   10.001
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   111.020
_symmetry_Int_Tables_number   1
_cell_volume   182.085
_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  0.196  0.393  0.750  1.0
  Mg  Mg1  1  0.804  0.607  0.250  1.0
  Ti  Ti2  1  0.867  0.733  0.567  1.0
  Ti  Ti3  1  0.133  0.267  0.433  1.0
  Ti  Ti4  1  0.867  0.733  0.933  1.0
  Ti  Ti5  1  0.133  0.267  0.067  1.0
  O  O6  1  0.313  0.627  0.562  1.0
  O  O7  1  0.687  0.373  0.438  1.0
  O  O8  1  0.687  0.373  0.062  1.0
  O  O9  1  0.313  0.627  0.938  1.0
  O  O10  1  0.047  0.094  0.613  1.0
  O  O11  1  0.953  0.906  0.387  1.0
  O  O12  1  0.783  0.566  0.750  1.0
  O  O13  1  0.217  0.434  0.250  1.0
  O  O14  1  0.047  0.094  0.887  1.0
  O  O15  1  0.953  0.906  0.113  1.0
[/CIF]
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The material described by MgTi2O5 crystallizes in the orthorhombic Cmcm space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Ti(1) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 31-48°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1) and three equivalent Ti(1) atoms to form OMgTi3 trigonal pyramids that share  a cornercorner with one O(3)Mg2Ti2 trigonal pyramid, corners with three equivalent O(1)MgTi3 trigonal pyramids, edges with two equivalent O(3)Mg2Ti2 trigonal pyramids, and edges with two equivalent O(1)MgTi3 trigonal pyramids. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded to two equivalent Mg(1) and two equivalent Ti(1) atoms to form distorted OMg2Ti2 trigonal pyramids that share corners with two equivalent O(3)Mg2Ti2 trigonal pyramids, corners with two equivalent O(1)MgTi3 trigonal pyramids, and edges with four equivalent O(1)MgTi3 trigonal pyramids. is represented by the CIF card [CIF]
data_MgTi2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.741
_cell_length_b   5.214
_cell_length_c   10.001
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   111.020
_symmetry_Int_Tables_number   1
_cell_volume   182.085
_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  0.196  0.393  0.750  1.0
  Mg  Mg1  1  0.804  0.607  0.250  1.0
  Ti  Ti2  1  0.867  0.733  0.567  1.0
  Ti  Ti3  1  0.133  0.267  0.433  1.0
  Ti  Ti4  1  0.867  0.733  0.933  1.0
  Ti  Ti5  1  0.133  0.267  0.067  1.0
  O  O6  1  0.313  0.627  0.562  1.0
  O  O7  1  0.687  0.373  0.438  1.0
  O  O8  1  0.687  0.373  0.062  1.0
  O  O9  1  0.313  0.627  0.938  1.0
  O  O10  1  0.047  0.094  0.613  1.0
  O  O11  1  0.953  0.906  0.387  1.0
  O  O12  1  0.783  0.566  0.750  1.0
  O  O13  1  0.217  0.434  0.250  1.0
  O  O14  1  0.047  0.094  0.887  1.0
  O  O15  1  0.953  0.906  0.113  1.0
[/CIF]
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