The crystal structure described by SrCuO3 crystallizes in the orthorhombic Pmmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 11-coordinate geometry to one O(1), two equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms. In the second Sr site, Sr(2) is bonded to two equivalent O(1), two equivalent O(2), and eight equivalent O(3) atoms to form SrO12 cuboctahedra that share corners with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Cu(1)O6 octahedra, and faces with four equivalent Cu(2)O6 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CuO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with four equivalent Cu(2)O6 octahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Cu site, Cu(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CuO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with two equivalent Cu(2)O6 octahedra,  an edgeedge with one Cu(2)O6 octahedra, and faces with two equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-14°. 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 Cu(1) atoms to form distorted OSr4Cu2 octahedra that share corners with four equivalent O(1)Sr4Cu2 octahedra, corners with eight equivalent O(3)Sr4Cu2 octahedra, edges with four equivalent O(2)Sr3Cu2 square pyramids, and faces with eight equivalent O(3)Sr4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded to one Sr(2), two equivalent Sr(1), and two equivalent Cu(2) atoms to form distorted OSr3Cu2 square pyramids that share corners with eight equivalent O(3)Sr4Cu2 octahedra, corners with five equivalent O(2)Sr3Cu2 square pyramids, edges with two equivalent O(1)Sr4Cu2 octahedra, and faces with four equivalent O(3)Sr4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 58-59°. In the third O site, O(3) is bonded to two equivalent Sr(1), two equivalent Sr(2), one Cu(1), and one Cu(2) atom to form distorted OSr4Cu2 octahedra that share corners with two equivalent O(1)Sr4Cu2 octahedra, corners with nine equivalent O(3)Sr4Cu2 octahedra, corners with four equivalent O(2)Sr3Cu2 square pyramids, edges with three equivalent O(3)Sr4Cu2 octahedra, faces with two equivalent O(1)Sr4Cu2 octahedra, faces with three equivalent O(3)Sr4Cu2 octahedra, and faces with two equivalent O(2)Sr3Cu2 square pyramids. The corner-sharing octahedral tilt angles range from 0-63°. In the fourth O site, O(4) is bonded in a distorted L-shaped geometry to four equivalent Sr(1) and two equivalent Cu(2) atoms. is represented by the CIF file [CIF]
data_SrCuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.856
_cell_length_b   5.410
_cell_length_c   8.553
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   178.396
_cell_formula_units_Z   3
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  0.500  0.500  0.697  1.0
  Sr  Sr1  1  0.500  0.500  0.303  1.0
  Sr  Sr2  1  0.500  0.000  0.000  1.0
  Cu  Cu3  1  0.000  0.500  0.000  1.0
  Cu  Cu4  1  0.000  0.000  0.666  1.0
  Cu  Cu5  1  0.000  0.000  0.334  1.0
  O  O6  1  0.500  0.500  0.000  1.0
  O  O7  1  0.500  0.000  0.693  1.0
  O  O8  1  0.500  0.000  0.307  1.0
  O  O9  1  0.000  0.250  0.831  1.0
  O  O10  1  0.000  0.750  0.831  1.0
  O  O11  1  0.000  0.249  0.500  1.0
  O  O12  1  0.000  0.751  0.500  1.0
  O  O13  1  0.000  0.250  0.169  1.0
  O  O14  1  0.000  0.750  0.169  1.0
[/CIF]
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The crystal structure described by SrCuO3 crystallizes in the orthorhombic Pmmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 11-coordinate geometry to one O(1), two equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms. In the second Sr site, Sr(2) is bonded to two equivalent O(1), two equivalent O(2), and eight equivalent O(3) atoms to form SrO12 cuboctahedra that share corners with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Cu(1)O6 octahedra, and faces with four equivalent Cu(2)O6 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CuO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with four equivalent Cu(2)O6 octahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Cu site, Cu(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CuO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with two equivalent Cu(2)O6 octahedra,  an edgeedge with one Cu(2)O6 octahedra, and faces with two equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-14°. 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 Cu(1) atoms to form distorted OSr4Cu2 octahedra that share corners with four equivalent O(1)Sr4Cu2 octahedra, corners with eight equivalent O(3)Sr4Cu2 octahedra, edges with four equivalent O(2)Sr3Cu2 square pyramids, and faces with eight equivalent O(3)Sr4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded to one Sr(2), two equivalent Sr(1), and two equivalent Cu(2) atoms to form distorted OSr3Cu2 square pyramids that share corners with eight equivalent O(3)Sr4Cu2 octahedra, corners with five equivalent O(2)Sr3Cu2 square pyramids, edges with two equivalent O(1)Sr4Cu2 octahedra, and faces with four equivalent O(3)Sr4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 58-59°. In the third O site, O(3) is bonded to two equivalent Sr(1), two equivalent Sr(2), one Cu(1), and one Cu(2) atom to form distorted OSr4Cu2 octahedra that share corners with two equivalent O(1)Sr4Cu2 octahedra, corners with nine equivalent O(3)Sr4Cu2 octahedra, corners with four equivalent O(2)Sr3Cu2 square pyramids, edges with three equivalent O(3)Sr4Cu2 octahedra, faces with two equivalent O(1)Sr4Cu2 octahedra, faces with three equivalent O(3)Sr4Cu2 octahedra, and faces with two equivalent O(2)Sr3Cu2 square pyramids. The corner-sharing octahedral tilt angles range from 0-63°. In the fourth O site, O(4) is bonded in a distorted L-shaped geometry to four equivalent Sr(1) and two equivalent Cu(2) atoms. is represented by the CIF file [CIF]
data_SrCuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.856
_cell_length_b   5.410
_cell_length_c   8.553
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   178.396
_cell_formula_units_Z   3
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  0.500  0.500  0.697  1.0
  Sr  Sr1  1  0.500  0.500  0.303  1.0
  Sr  Sr2  1  0.500  0.000  0.000  1.0
  Cu  Cu3  1  0.000  0.500  0.000  1.0
  Cu  Cu4  1  0.000  0.000  0.666  1.0
  Cu  Cu5  1  0.000  0.000  0.334  1.0
  O  O6  1  0.500  0.500  0.000  1.0
  O  O7  1  0.500  0.000  0.693  1.0
  O  O8  1  0.500  0.000  0.307  1.0
  O  O9  1  0.000  0.250  0.831  1.0
  O  O10  1  0.000  0.750  0.831  1.0
  O  O11  1  0.000  0.249  0.500  1.0
  O  O12  1  0.000  0.751  0.500  1.0
  O  O13  1  0.000  0.250  0.169  1.0
  O  O14  1  0.000  0.750  0.169  1.0
[/CIF]
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