The compound described by Sr3SiO5 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 10-coordinate geometry to two equivalent O(1) and eight equivalent O(2) atoms. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Si(1) is bonded in a tetrahedral geometry to four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1) and four equivalent Sr(2) atoms to form corner-sharing OSr6 octahedra. The corner-sharing octahedral tilt angles range from 0-30°. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Sr(1), three equivalent Sr(2), and one Si(1) atom. is represented by the CIF file [CIF]
data_Sr3SiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.343
_cell_length_b   7.343
_cell_length_c   7.343
_cell_angle_alpha   123.515
_cell_angle_beta   123.515
_cell_angle_gamma   84.013
_symmetry_Int_Tables_number   1
_cell_volume   263.512
_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
  Sr  Sr0  1  0.250  0.250  0.000  1.0
  Sr  Sr1  1  0.750  0.750  0.000  1.0
  Sr  Sr2  1  0.317  0.817  0.133  1.0
  Sr  Sr3  1  0.683  0.183  0.867  1.0
  Sr  Sr4  1  0.183  0.317  0.500  1.0
  Sr  Sr5  1  0.817  0.683  0.500  1.0
  Si  Si6  1  0.750  0.250  0.500  1.0
  Si  Si7  1  0.250  0.750  0.500  1.0
  O  O8  1  0.000  0.000  0.000  1.0
  O  O9  1  0.500  0.500  0.000  1.0
  O  O10  1  0.791  0.025  0.500  1.0
  O  O11  1  0.525  0.291  0.500  1.0
  O  O12  1  0.709  0.209  0.234  1.0
  O  O13  1  0.975  0.475  0.766  1.0
  O  O14  1  0.475  0.709  0.500  1.0
  O  O15  1  0.209  0.975  0.500  1.0
  O  O16  1  0.291  0.791  0.766  1.0
  O  O17  1  0.025  0.525  0.234  1.0
[/CIF]
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The compound described by Sr3SiO5 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 10-coordinate geometry to two equivalent O(1) and eight equivalent O(2) atoms. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Si(1) is bonded in a tetrahedral geometry to four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1) and four equivalent Sr(2) atoms to form corner-sharing OSr6 octahedra. The corner-sharing octahedral tilt angles range from 0-30°. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Sr(1), three equivalent Sr(2), and one Si(1) atom. is represented by the CIF file [CIF]
data_Sr3SiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.343
_cell_length_b   7.343
_cell_length_c   7.343
_cell_angle_alpha   123.515
_cell_angle_beta   123.515
_cell_angle_gamma   84.013
_symmetry_Int_Tables_number   1
_cell_volume   263.512
_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
  Sr  Sr0  1  0.250  0.250  0.000  1.0
  Sr  Sr1  1  0.750  0.750  0.000  1.0
  Sr  Sr2  1  0.317  0.817  0.133  1.0
  Sr  Sr3  1  0.683  0.183  0.867  1.0
  Sr  Sr4  1  0.183  0.317  0.500  1.0
  Sr  Sr5  1  0.817  0.683  0.500  1.0
  Si  Si6  1  0.750  0.250  0.500  1.0
  Si  Si7  1  0.250  0.750  0.500  1.0
  O  O8  1  0.000  0.000  0.000  1.0
  O  O9  1  0.500  0.500  0.000  1.0
  O  O10  1  0.791  0.025  0.500  1.0
  O  O11  1  0.525  0.291  0.500  1.0
  O  O12  1  0.709  0.209  0.234  1.0
  O  O13  1  0.975  0.475  0.766  1.0
  O  O14  1  0.475  0.709  0.500  1.0
  O  O15  1  0.209  0.975  0.500  1.0
  O  O16  1  0.291  0.791  0.766  1.0
  O  O17  1  0.025  0.525  0.234  1.0
[/CIF]
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