The material described by Sr2MgTi2O6 crystallizes in the monoclinic C2/m space group. Sr(1) is bonded in a 9-coordinate geometry to one Mg(1), two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Mg(1) is bonded in a square co-planar geometry to two equivalent Sr(1), two equivalent O(2), and two equivalent O(3) atoms. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Sr(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to two equivalent Sr(1), one Mg(1), and two equivalent Ti(1) atoms to form a mixture of distorted edge, face, and corner-sharing OSr2MgTi2 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Sr(1), one Mg(1), and two equivalent Ti(1) atoms to form a mixture of distorted edge, face, and corner-sharing OSr2MgTi2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2MgTi2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.013
_cell_length_b   6.013
_cell_length_c   5.667
_cell_angle_alpha   118.837
_cell_angle_beta   117.303
_cell_angle_gamma   96.494
_symmetry_Int_Tables_number   1
_cell_volume   144.025
_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
  Sr  Sr0  1  0.832  0.203  0.535  1.0
  Sr  Sr1  1  0.168  0.797  0.465  1.0
  Mg  Mg2  1  0.500  0.500  0.500  1.0
  Ti  Ti3  1  0.500  0.500  0.000  1.0
  Ti  Ti4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.771  0.271  0.000  1.0
  O  O6  1  0.735  0.759  0.994  1.0
  O  O7  1  0.265  0.241  0.006  1.0
  O  O8  1  0.229  0.729  0.000  1.0
  O  O9  1  0.253  0.253  0.500  1.0
  O  O10  1  0.747  0.747  0.500  1.0
[/CIF]
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The material described by Sr2MgTi2O6 crystallizes in the monoclinic C2/m space group. Sr(1) is bonded in a 9-coordinate geometry to one Mg(1), two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Mg(1) is bonded in a square co-planar geometry to two equivalent Sr(1), two equivalent O(2), and two equivalent O(3) atoms. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Sr(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to two equivalent Sr(1), one Mg(1), and two equivalent Ti(1) atoms to form a mixture of distorted edge, face, and corner-sharing OSr2MgTi2 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Sr(1), one Mg(1), and two equivalent Ti(1) atoms to form a mixture of distorted edge, face, and corner-sharing OSr2MgTi2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2MgTi2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.013
_cell_length_b   6.013
_cell_length_c   5.667
_cell_angle_alpha   118.837
_cell_angle_beta   117.303
_cell_angle_gamma   96.494
_symmetry_Int_Tables_number   1
_cell_volume   144.025
_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
  Sr  Sr0  1  0.832  0.203  0.535  1.0
  Sr  Sr1  1  0.168  0.797  0.465  1.0
  Mg  Mg2  1  0.500  0.500  0.500  1.0
  Ti  Ti3  1  0.500  0.500  0.000  1.0
  Ti  Ti4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.771  0.271  0.000  1.0
  O  O6  1  0.735  0.759  0.994  1.0
  O  O7  1  0.265  0.241  0.006  1.0
  O  O8  1  0.229  0.729  0.000  1.0
  O  O9  1  0.253  0.253  0.500  1.0
  O  O10  1  0.747  0.747  0.500  1.0
[/CIF]
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