The crystal structure described by BaSrCuCO4 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one C(1), two equivalent C(2), one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one C(1), one O(1), one O(2), one O(3), one O(5), one O(6), one O(7), and one O(8) atom. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to one C(1), one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to one C(1), one O(1), one O(2), one O(5), one O(6), and one O(7) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted see-saw-like geometry to one O(1), one O(2), one O(3), and one O(6) atom. In the second Cu site, Cu(2) is bonded in a 5-coordinate geometry to one C(2), one O(2), one O(4), one O(6), and one O(8) atom. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Sr(1), one Sr(2), and one C(2) atom. In the second C site, C(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Cu(2), and one C(1) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Sr(1), one Sr(2), and one Cu(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Ba(2), one Sr(1), one Sr(2), one Cu(1), one Cu(2), and one O(8) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Sr(1), one Cu(1), and one O(4) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Ba(1), one Sr(1), one Cu(2), and one O(3) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Sr(1), one Sr(2), and one O(7) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Sr(1), one Sr(2), one Cu(1), and one Cu(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Sr(2), and one O(5) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ba(2), one Sr(1), one Cu(2), and one O(2) atom. is represented by the CIF card [CIF]
data_BaSrCuCO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.311
_cell_length_b   6.385
_cell_length_c   6.832
_cell_angle_alpha   76.277
_cell_angle_beta   86.847
_cell_angle_gamma   81.541
_symmetry_Int_Tables_number   1
_cell_volume   264.449
_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
  Ba  Ba0  1  0.983  0.794  0.326  1.0
  Ba  Ba1  1  0.049  0.076  0.768  1.0
  Sr  Sr2  1  0.530  0.539  0.822  1.0
  Sr  Sr3  1  0.439  0.349  0.326  1.0
  Cu  Cu4  1  0.093  0.510  0.881  1.0
  Cu  Cu5  1  0.510  0.907  0.098  1.0
  C  C6  1  0.390  0.901  0.534  1.0
  C  C7  1  0.481  0.859  0.377  1.0
  O  O8  1  0.165  0.461  0.610  1.0
  O  O9  1  0.279  0.250  0.011  1.0
  O  O10  1  0.849  0.717  0.808  1.0
  O  O11  1  0.757  0.725  0.015  1.0
  O  O12  1  0.771  0.225  0.127  1.0
  O  O13  1  0.246  0.660  0.050  1.0
  O  O14  1  0.841  0.258  0.321  1.0
  O  O15  1  0.427  0.143  0.874  1.0
[/CIF]
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The crystal structure described by BaSrCuCO4 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one C(1), two equivalent C(2), one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one C(1), one O(1), one O(2), one O(3), one O(5), one O(6), one O(7), and one O(8) atom. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to one C(1), one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to one C(1), one O(1), one O(2), one O(5), one O(6), and one O(7) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted see-saw-like geometry to one O(1), one O(2), one O(3), and one O(6) atom. In the second Cu site, Cu(2) is bonded in a 5-coordinate geometry to one C(2), one O(2), one O(4), one O(6), and one O(8) atom. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Sr(1), one Sr(2), and one C(2) atom. In the second C site, C(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Cu(2), and one C(1) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Sr(1), one Sr(2), and one Cu(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Ba(2), one Sr(1), one Sr(2), one Cu(1), one Cu(2), and one O(8) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Sr(1), one Cu(1), and one O(4) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Ba(1), one Sr(1), one Cu(2), and one O(3) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Sr(1), one Sr(2), and one O(7) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Sr(1), one Sr(2), one Cu(1), and one Cu(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Sr(2), and one O(5) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ba(2), one Sr(1), one Cu(2), and one O(2) atom. is represented by the CIF card [CIF]
data_BaSrCuCO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.311
_cell_length_b   6.385
_cell_length_c   6.832
_cell_angle_alpha   76.277
_cell_angle_beta   86.847
_cell_angle_gamma   81.541
_symmetry_Int_Tables_number   1
_cell_volume   264.449
_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
  Ba  Ba0  1  0.983  0.794  0.326  1.0
  Ba  Ba1  1  0.049  0.076  0.768  1.0
  Sr  Sr2  1  0.530  0.539  0.822  1.0
  Sr  Sr3  1  0.439  0.349  0.326  1.0
  Cu  Cu4  1  0.093  0.510  0.881  1.0
  Cu  Cu5  1  0.510  0.907  0.098  1.0
  C  C6  1  0.390  0.901  0.534  1.0
  C  C7  1  0.481  0.859  0.377  1.0
  O  O8  1  0.165  0.461  0.610  1.0
  O  O9  1  0.279  0.250  0.011  1.0
  O  O10  1  0.849  0.717  0.808  1.0
  O  O11  1  0.757  0.725  0.015  1.0
  O  O12  1  0.771  0.225  0.127  1.0
  O  O13  1  0.246  0.660  0.050  1.0
  O  O14  1  0.841  0.258  0.321  1.0
  O  O15  1  0.427  0.143  0.874  1.0
[/CIF]
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