The crystal structure described by Sr2TiMnO5 crystallizes in the orthorhombic Ima2 space group. Sr(1) is bonded in a 9-coordinate geometry to one O(1), four equivalent O(2), and four equivalent O(3) atoms. Ti(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra and corners with two equivalent Mn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. Mn(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form MnO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Mn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 26°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1) and two equivalent Mn(1) atoms to form OSr2Mn2 tetrahedra that share corners with eight equivalent O(2)Sr4Ti2 octahedra and corners with two equivalent O(1)Sr2Mn2 tetrahedra. The corner-sharing octahedral tilt angles range from 22-75°. In the second O site, O(2) is bonded to four equivalent Sr(1) and two equivalent Ti(1) atoms to form distorted OSr4Ti2 octahedra that share corners with two equivalent O(2)Sr4Ti2 octahedra, corners with four equivalent O(1)Sr2Mn2 tetrahedra, edges with two equivalent O(2)Sr4Ti2 octahedra, and faces with four equivalent O(2)Sr4Ti2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the third O site, O(3) is bonded in a 6-coordinate geometry to four equivalent Sr(1), one Ti(1), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2TiMnO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.625
_cell_length_b   5.702
_cell_length_c   8.925
_cell_angle_alpha   108.628
_cell_angle_beta   108.369
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   255.825
_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
  Mn  Mn0  1  0.777  0.690  0.500  1.0
  Mn  Mn1  1  0.277  0.310  0.500  1.0
  O  O2  1  0.138  0.644  0.500  1.0
  O  O3  1  0.638  0.356  0.500  1.0
  O  O4  1  0.745  0.265  0.018  1.0
  O  O5  1  0.726  0.735  0.982  1.0
  O  O6  1  0.245  0.253  0.018  1.0
  O  O7  1  0.226  0.747  0.982  1.0
  O  O8  1  0.849  0.917  0.752  1.0
  O  O9  1  0.097  0.083  0.248  1.0
  O  O10  1  0.349  0.335  0.752  1.0
  O  O11  1  0.597  0.665  0.248  1.0
  Sr  Sr12  1  0.388  0.900  0.775  1.0
  Sr  Sr13  1  0.613  0.100  0.225  1.0
  Sr  Sr14  1  0.888  0.375  0.775  1.0
  Sr  Sr15  1  0.113  0.625  0.225  1.0
  Ti  Ti16  1  0.004  1.000  1.000  1.0
  Ti  Ti17  1  0.504  0.500  1.000  1.0
[/CIF]
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The crystal structure described by Sr2TiMnO5 crystallizes in the orthorhombic Ima2 space group. Sr(1) is bonded in a 9-coordinate geometry to one O(1), four equivalent O(2), and four equivalent O(3) atoms. Ti(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra and corners with two equivalent Mn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. Mn(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form MnO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Mn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 26°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1) and two equivalent Mn(1) atoms to form OSr2Mn2 tetrahedra that share corners with eight equivalent O(2)Sr4Ti2 octahedra and corners with two equivalent O(1)Sr2Mn2 tetrahedra. The corner-sharing octahedral tilt angles range from 22-75°. In the second O site, O(2) is bonded to four equivalent Sr(1) and two equivalent Ti(1) atoms to form distorted OSr4Ti2 octahedra that share corners with two equivalent O(2)Sr4Ti2 octahedra, corners with four equivalent O(1)Sr2Mn2 tetrahedra, edges with two equivalent O(2)Sr4Ti2 octahedra, and faces with four equivalent O(2)Sr4Ti2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the third O site, O(3) is bonded in a 6-coordinate geometry to four equivalent Sr(1), one Ti(1), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2TiMnO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.625
_cell_length_b   5.702
_cell_length_c   8.925
_cell_angle_alpha   108.628
_cell_angle_beta   108.369
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   255.825
_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
  Mn  Mn0  1  0.777  0.690  0.500  1.0
  Mn  Mn1  1  0.277  0.310  0.500  1.0
  O  O2  1  0.138  0.644  0.500  1.0
  O  O3  1  0.638  0.356  0.500  1.0
  O  O4  1  0.745  0.265  0.018  1.0
  O  O5  1  0.726  0.735  0.982  1.0
  O  O6  1  0.245  0.253  0.018  1.0
  O  O7  1  0.226  0.747  0.982  1.0
  O  O8  1  0.849  0.917  0.752  1.0
  O  O9  1  0.097  0.083  0.248  1.0
  O  O10  1  0.349  0.335  0.752  1.0
  O  O11  1  0.597  0.665  0.248  1.0
  Sr  Sr12  1  0.388  0.900  0.775  1.0
  Sr  Sr13  1  0.613  0.100  0.225  1.0
  Sr  Sr14  1  0.888  0.375  0.775  1.0
  Sr  Sr15  1  0.113  0.625  0.225  1.0
  Ti  Ti16  1  0.004  1.000  1.000  1.0
  Ti  Ti17  1  0.504  0.500  1.000  1.0
[/CIF]
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