The material described by Sr2MgCuO3 crystallizes in the triclinic P1 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one O(2) and four equivalent O(3) atoms to form a mixture of corner and edge-sharing SrO5 square pyramids. In the second Sr site, Sr(2) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(1), and four equivalent O(2) atoms. Mg(1) is bonded in a trigonal planar geometry to one O(3) and two equivalent O(1) atoms. Cu(1) is bonded in a distorted T-shaped geometry to one O(2) and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Sr(2), two equivalent Mg(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded to one Sr(1), four equivalent Sr(2), and one Cu(1) atom to form OSr5Cu octahedra that share corners with four equivalent O(2)Sr5Cu octahedra, edges with four equivalent O(2)Sr5Cu octahedra, and edges with four equivalent O(3)Sr5Mg octahedra. The corner-sharing octahedral tilt angles are 14°. In the third O site, O(3) is bonded to one Sr(2), four equivalent Sr(1), and one Mg(1) atom to form distorted OSr5Mg octahedra that share corners with four equivalent O(3)Sr5Mg octahedra, edges with four equivalent O(2)Sr5Cu octahedra, and edges with four equivalent O(3)Sr5Mg octahedra. The corner-sharing octahedral tilt angles are 8°. is represented by the CIF card [CIF]
data_Sr2MgCuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.517
_cell_length_b   3.868
_cell_length_c   9.677
_cell_angle_alpha   113.623
_cell_angle_beta   111.097
_cell_angle_gamma   89.757
_symmetry_Int_Tables_number   1
_cell_volume   111.001
_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  0.512  0.080  0.380  1.0
  Sr  Sr1  1  0.334  0.914  0.711  1.0
  Mg  Mg2  1  0.748  0.309  0.111  1.0
  Cu  Cu3  1  0.088  0.664  0.961  1.0
  O  O4  1  0.124  0.187  0.985  1.0
  O  O5  1  0.793  0.374  0.671  1.0
  O  O6  1  0.989  0.555  0.357  1.0
[/CIF]
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The material described by Sr2MgCuO3 crystallizes in the triclinic P1 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one O(2) and four equivalent O(3) atoms to form a mixture of corner and edge-sharing SrO5 square pyramids. In the second Sr site, Sr(2) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(1), and four equivalent O(2) atoms. Mg(1) is bonded in a trigonal planar geometry to one O(3) and two equivalent O(1) atoms. Cu(1) is bonded in a distorted T-shaped geometry to one O(2) and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Sr(2), two equivalent Mg(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded to one Sr(1), four equivalent Sr(2), and one Cu(1) atom to form OSr5Cu octahedra that share corners with four equivalent O(2)Sr5Cu octahedra, edges with four equivalent O(2)Sr5Cu octahedra, and edges with four equivalent O(3)Sr5Mg octahedra. The corner-sharing octahedral tilt angles are 14°. In the third O site, O(3) is bonded to one Sr(2), four equivalent Sr(1), and one Mg(1) atom to form distorted OSr5Mg octahedra that share corners with four equivalent O(3)Sr5Mg octahedra, edges with four equivalent O(2)Sr5Cu octahedra, and edges with four equivalent O(3)Sr5Mg octahedra. The corner-sharing octahedral tilt angles are 8°. is represented by the CIF card [CIF]
data_Sr2MgCuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.517
_cell_length_b   3.868
_cell_length_c   9.677
_cell_angle_alpha   113.623
_cell_angle_beta   111.097
_cell_angle_gamma   89.757
_symmetry_Int_Tables_number   1
_cell_volume   111.001
_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  0.512  0.080  0.380  1.0
  Sr  Sr1  1  0.334  0.914  0.711  1.0
  Mg  Mg2  1  0.748  0.309  0.111  1.0
  Cu  Cu3  1  0.088  0.664  0.961  1.0
  O  O4  1  0.124  0.187  0.985  1.0
  O  O5  1  0.793  0.374  0.671  1.0
  O  O6  1  0.989  0.555  0.357  1.0
[/CIF]
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