The material structure described by Sr4MgTi3O10 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one Mg(1), four equivalent O(1), and four equivalent O(4) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) atoms. Mg(1) is bonded in a square co-planar geometry to two equivalent Sr(1) and four equivalent O(3) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(4) and four equivalent O(3) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra are not tilted. In the second Ti site, Ti(2) is bonded to one O(2), one O(4), and four equivalent O(1) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Ti(2) atoms to form distorted OSr4Ti2 octahedra that share corners with two equivalent O(1)Sr4Ti2 octahedra, corners with six equivalent O(2)Sr5Ti octahedra, edges with two equivalent O(1)Sr4Ti2 octahedra, faces with two equivalent O(2)Sr5Ti octahedra, and faces with four equivalent O(1)Sr4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 2-56°. In the second O site, O(2) is bonded to five equivalent Sr(2) and one Ti(2) atom to form distorted OSr5Ti octahedra that share corners with four equivalent O(2)Sr5Ti octahedra, corners with twelve equivalent O(1)Sr4Ti2 octahedra, edges with eight equivalent O(2)Sr5Ti octahedra, and faces with four equivalent O(1)Sr4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 6-56°. In the third O site, O(3) is bonded in a square co-planar geometry to two equivalent Mg(1) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a distorted linear geometry to four equivalent Sr(1), one Ti(1), and one Ti(2) atom. is represented by the CIF card [CIF]
data_Sr4MgTi3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.991
_cell_length_b   3.991
_cell_length_c   15.363
_cell_angle_alpha   97.464
_cell_angle_beta   97.464
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   240.587
_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  0.593  0.593  0.187  1.0
  Sr  Sr1  1  0.407  0.407  0.813  1.0
  Sr  Sr2  1  0.293  0.293  0.587  1.0
  Sr  Sr3  1  0.707  0.707  0.413  1.0
  Mg  Mg4  1  0.500  0.500  0.000  1.0
  Ti  Ti5  1  0.000  0.000  0.000  1.0
  Ti  Ti6  1  0.854  0.854  0.708  1.0
  Ti  Ti7  1  0.146  0.146  0.292  1.0
  O  O8  1  0.145  0.645  0.290  1.0
  O  O9  1  0.788  0.788  0.576  1.0
  O  O10  1  0.212  0.212  0.424  1.0
  O  O11  1  0.500  0.000  0.000  1.0
  O  O12  1  0.000  0.500  0.000  1.0
  O  O13  1  0.073  0.073  0.146  1.0
  O  O14  1  0.927  0.927  0.854  1.0
  O  O15  1  0.645  0.145  0.290  1.0
  O  O16  1  0.355  0.855  0.710  1.0
  O  O17  1  0.855  0.355  0.710  1.0
[/CIF]
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The material structure described by Sr4MgTi3O10 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one Mg(1), four equivalent O(1), and four equivalent O(4) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) atoms. Mg(1) is bonded in a square co-planar geometry to two equivalent Sr(1) and four equivalent O(3) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(4) and four equivalent O(3) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra are not tilted. In the second Ti site, Ti(2) is bonded to one O(2), one O(4), and four equivalent O(1) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Ti(2) atoms to form distorted OSr4Ti2 octahedra that share corners with two equivalent O(1)Sr4Ti2 octahedra, corners with six equivalent O(2)Sr5Ti octahedra, edges with two equivalent O(1)Sr4Ti2 octahedra, faces with two equivalent O(2)Sr5Ti octahedra, and faces with four equivalent O(1)Sr4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 2-56°. In the second O site, O(2) is bonded to five equivalent Sr(2) and one Ti(2) atom to form distorted OSr5Ti octahedra that share corners with four equivalent O(2)Sr5Ti octahedra, corners with twelve equivalent O(1)Sr4Ti2 octahedra, edges with eight equivalent O(2)Sr5Ti octahedra, and faces with four equivalent O(1)Sr4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 6-56°. In the third O site, O(3) is bonded in a square co-planar geometry to two equivalent Mg(1) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a distorted linear geometry to four equivalent Sr(1), one Ti(1), and one Ti(2) atom. is represented by the CIF card [CIF]
data_Sr4MgTi3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.991
_cell_length_b   3.991
_cell_length_c   15.363
_cell_angle_alpha   97.464
_cell_angle_beta   97.464
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   240.587
_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  0.593  0.593  0.187  1.0
  Sr  Sr1  1  0.407  0.407  0.813  1.0
  Sr  Sr2  1  0.293  0.293  0.587  1.0
  Sr  Sr3  1  0.707  0.707  0.413  1.0
  Mg  Mg4  1  0.500  0.500  0.000  1.0
  Ti  Ti5  1  0.000  0.000  0.000  1.0
  Ti  Ti6  1  0.854  0.854  0.708  1.0
  Ti  Ti7  1  0.146  0.146  0.292  1.0
  O  O8  1  0.145  0.645  0.290  1.0
  O  O9  1  0.788  0.788  0.576  1.0
  O  O10  1  0.212  0.212  0.424  1.0
  O  O11  1  0.500  0.000  0.000  1.0
  O  O12  1  0.000  0.500  0.000  1.0
  O  O13  1  0.073  0.073  0.146  1.0
  O  O14  1  0.927  0.927  0.854  1.0
  O  O15  1  0.645  0.145  0.290  1.0
  O  O16  1  0.355  0.855  0.710  1.0
  O  O17  1  0.855  0.355  0.710  1.0
[/CIF]
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