The crystal structure described by Sr2CuO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. Sr(1) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) atoms. Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1) and two equivalent Cu(1) atoms to form OSr4Cu2 octahedra that share corners with two equivalent O(1)Sr4Cu2 octahedra, corners with twelve equivalent O(2)Sr5Cu octahedra, edges with two equivalent O(1)Sr4Cu2 octahedra, faces with four equivalent O(1)Sr4Cu2 octahedra, and faces with four equivalent O(2)Sr5Cu octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the second O site, O(2) is bonded to five equivalent Sr(1) and one Cu(1) atom to form distorted OSr5Cu octahedra that share corners with five equivalent O(2)Sr5Cu octahedra, corners with twelve equivalent O(1)Sr4Cu2 octahedra, edges with eight equivalent O(2)Sr5Cu octahedra, and faces with four equivalent O(1)Sr4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.716
_cell_length_b   6.716
_cell_length_c   6.716
_cell_angle_alpha   146.675
_cell_angle_beta   146.675
_cell_angle_gamma   47.845
_symmetry_Int_Tables_number   1
_cell_volume   91.056
_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  0.359  0.359  0.000  1.0
  Sr  Sr1  1  0.641  0.641  0.000  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.500  0.000  0.500  1.0
  O  O4  1  0.156  0.156  0.000  1.0
  O  O5  1  0.844  0.844  0.000  1.0
  O  O6  1  0.000  0.500  0.500  1.0
[/CIF]
.
The crystal structure described by Sr2CuO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. Sr(1) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) atoms. Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1) and two equivalent Cu(1) atoms to form OSr4Cu2 octahedra that share corners with two equivalent O(1)Sr4Cu2 octahedra, corners with twelve equivalent O(2)Sr5Cu octahedra, edges with two equivalent O(1)Sr4Cu2 octahedra, faces with four equivalent O(1)Sr4Cu2 octahedra, and faces with four equivalent O(2)Sr5Cu octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the second O site, O(2) is bonded to five equivalent Sr(1) and one Cu(1) atom to form distorted OSr5Cu octahedra that share corners with five equivalent O(2)Sr5Cu octahedra, corners with twelve equivalent O(1)Sr4Cu2 octahedra, edges with eight equivalent O(2)Sr5Cu octahedra, and faces with four equivalent O(1)Sr4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.716
_cell_length_b   6.716
_cell_length_c   6.716
_cell_angle_alpha   146.675
_cell_angle_beta   146.675
_cell_angle_gamma   47.845
_symmetry_Int_Tables_number   1
_cell_volume   91.056
_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  0.359  0.359  0.000  1.0
  Sr  Sr1  1  0.641  0.641  0.000  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.500  0.000  0.500  1.0
  O  O4  1  0.156  0.156  0.000  1.0
  O  O5  1  0.844  0.844  0.000  1.0
  O  O6  1  0.000  0.500  0.500  1.0
[/CIF]
.