The material described by SrCu2O3 crystallizes in the orthorhombic Pmmn space group. Sr(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Cu(1) is bonded in a square co-planar geometry to one O(1) and three equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded to two equivalent Sr(1) and three equivalent Cu(1) atoms to form distorted OSr2Cu3 trigonal bipyramids that share corners with five equivalent O(1)Sr4Cu2 octahedra, corners with six equivalent O(2)Sr2Cu3 trigonal bipyramids, edges with three equivalent O(2)Sr2Cu3 trigonal bipyramids, and faces with two equivalent O(1)Sr4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 1-64°. In the second 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 four equivalent O(1)Sr4Cu2 octahedra, corners with ten equivalent O(2)Sr2Cu3 trigonal bipyramids, edges with four equivalent O(1)Sr4Cu2 octahedra, and faces with four equivalent O(2)Sr2Cu3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. is represented by the CIF card [CIF]
data_SrCu2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.514
_cell_length_b   3.936
_cell_length_c   6.063
_cell_angle_alpha   108.942
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   79.334
_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
  Cu  Cu0  1  1.000  0.335  0.670  1.0
  Cu  Cu1  1  0.000  0.665  0.330  1.0
  O  O2  1  0.000  0.500  0.000  1.0
  O  O3  1  0.000  0.830  0.659  1.0
  O  O4  1  0.000  0.170  0.341  1.0
  Sr  Sr5  1  0.500  1.000  0.000  1.0
[/CIF]
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The material described by SrCu2O3 crystallizes in the orthorhombic Pmmn space group. Sr(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Cu(1) is bonded in a square co-planar geometry to one O(1) and three equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded to two equivalent Sr(1) and three equivalent Cu(1) atoms to form distorted OSr2Cu3 trigonal bipyramids that share corners with five equivalent O(1)Sr4Cu2 octahedra, corners with six equivalent O(2)Sr2Cu3 trigonal bipyramids, edges with three equivalent O(2)Sr2Cu3 trigonal bipyramids, and faces with two equivalent O(1)Sr4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 1-64°. In the second 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 four equivalent O(1)Sr4Cu2 octahedra, corners with ten equivalent O(2)Sr2Cu3 trigonal bipyramids, edges with four equivalent O(1)Sr4Cu2 octahedra, and faces with four equivalent O(2)Sr2Cu3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. is represented by the CIF card [CIF]
data_SrCu2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.514
_cell_length_b   3.936
_cell_length_c   6.063
_cell_angle_alpha   108.942
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   79.334
_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
  Cu  Cu0  1  1.000  0.335  0.670  1.0
  Cu  Cu1  1  0.000  0.665  0.330  1.0
  O  O2  1  0.000  0.500  0.000  1.0
  O  O3  1  0.000  0.830  0.659  1.0
  O  O4  1  0.000  0.170  0.341  1.0
  Sr  Sr5  1  0.500  1.000  0.000  1.0
[/CIF]
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