The material structure described by BaSrY4(CuO5)2 crystallizes in the orthorhombic Pmc2_1 space group. Ba(1) is bonded in a 11-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Sr(1) is bonded in a 9-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. There are four inequivalent Y sites. In the first Y site, Y(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. In the second Y site, Y(2) is bonded in a 7-coordinate geometry to one O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms. In the third Y site, Y(3) is bonded to one O(1), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form distorted YO7 pentagonal bipyramids that share  a cornercorner with one Cu(1)O5 square pyramid, corners with four equivalent Cu(2)O5 square pyramids, edges with two equivalent Y(4)O7 pentagonal bipyramids, and  an edgeedge with one Cu(1)O5 square pyramid. In the fourth Y site, Y(4) is bonded to one O(2), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form distorted YO7 pentagonal bipyramids that share  a cornercorner with one Cu(2)O5 square pyramid, corners with four equivalent Cu(1)O5 square pyramids, edges with two equivalent Y(3)O7 pentagonal bipyramids, and  an edgeedge with one Cu(2)O5 square pyramid. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), two equivalent O(4), and two equivalent O(6) atoms to form distorted CuO5 square pyramids that share  a cornercorner with one Y(3)O7 pentagonal bipyramid, corners with four equivalent Y(4)O7 pentagonal bipyramids, and  an edgeedge with one Y(3)O7 pentagonal bipyramid. In the second Cu site, Cu(2) is bonded to one O(2), two equivalent O(3), and two equivalent O(5) atoms to form CuO5 square pyramids that share  a cornercorner with one Y(4)O7 pentagonal bipyramid, corners with four equivalent Y(3)O7 pentagonal bipyramids, and  an edgeedge with one Y(4)O7 pentagonal bipyramid. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), two equivalent Sr(1), one Y(1), one Y(3), and one Cu(1) atom to form OBaSr2Y2Cu octahedra that share corners with two equivalent O(1)BaSr2Y2Cu octahedra and edges with two equivalent O(2)Ba2SrY2Cu octahedra. The corner-sharing octahedral tilt angles are 4°. In the second O site, O(2) is bonded to two equivalent Ba(1), one Sr(1), one Y(2), one Y(4), and one Cu(2) atom to form OBa2SrY2Cu octahedra that share corners with two equivalent O(2)Ba2SrY2Cu octahedra and edges with two equivalent O(1)BaSr2Y2Cu octahedra. The corner-sharing octahedral tilt angles are 2°. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Ba(1), one Sr(1), one Y(1), one Y(2), one Y(3), and one Cu(2) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(1), one Sr(1), one Y(1), one Y(2), one Y(4), and one Cu(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one Sr(1), one Y(1), one Y(3), one Y(4), and one Cu(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Y(2), one Y(3), one Y(4), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSrY4(CuO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.689
_cell_length_b   7.216
_cell_length_c   12.204
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   501.087
_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  0.000  0.320  0.406  1.0
  Ba  Ba1  1  0.000  0.680  0.906  1.0
  Sr  Sr2  1  0.500  0.176  0.591  1.0
  Sr  Sr3  1  0.500  0.824  0.091  1.0
  Y  Y4  1  0.000  0.137  0.787  1.0
  Y  Y5  1  0.000  0.863  0.287  1.0
  Y  Y6  1  0.500  0.363  0.213  1.0
  Y  Y7  1  0.500  0.637  0.713  1.0
  Y  Y8  1  0.000  0.855  0.574  1.0
  Y  Y9  1  0.000  0.145  0.074  1.0
  Y  Y10  1  0.500  0.646  0.426  1.0
  Y  Y11  1  0.500  0.354  0.926  1.0
  Cu  Cu12  1  0.000  0.532  0.161  1.0
  Cu  Cu13  1  0.000  0.468  0.661  1.0
  Cu  Cu14  1  0.500  0.969  0.838  1.0
  Cu  Cu15  1  0.500  0.031  0.338  1.0
  O  O16  1  0.000  0.171  0.599  1.0
  O  O17  1  0.000  0.829  0.099  1.0
  O  O18  1  0.500  0.327  0.406  1.0
  O  O19  1  0.500  0.673  0.906  1.0
  O  O20  1  0.257  0.900  0.725  1.0
  O  O21  1  0.743  0.100  0.225  1.0
  O  O22  1  0.753  0.604  0.273  1.0
  O  O23  1  0.247  0.396  0.773  1.0
  O  O24  1  0.247  0.604  0.273  1.0
  O  O25  1  0.753  0.396  0.773  1.0
  O  O26  1  0.743  0.900  0.725  1.0
  O  O27  1  0.257  0.100  0.225  1.0
  O  O28  1  0.743  0.085  0.933  1.0
  O  O29  1  0.257  0.915  0.433  1.0
  O  O30  1  0.243  0.414  0.068  1.0
  O  O31  1  0.757  0.586  0.568  1.0
  O  O32  1  0.757  0.414  0.068  1.0
  O  O33  1  0.243  0.586  0.568  1.0
  O  O34  1  0.257  0.085  0.933  1.0
  O  O35  1  0.743  0.915  0.433  1.0
[/CIF]
.
The material structure described by BaSrY4(CuO5)2 crystallizes in the orthorhombic Pmc2_1 space group. Ba(1) is bonded in a 11-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Sr(1) is bonded in a 9-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. There are four inequivalent Y sites. In the first Y site, Y(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. In the second Y site, Y(2) is bonded in a 7-coordinate geometry to one O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms. In the third Y site, Y(3) is bonded to one O(1), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form distorted YO7 pentagonal bipyramids that share  a cornercorner with one Cu(1)O5 square pyramid, corners with four equivalent Cu(2)O5 square pyramids, edges with two equivalent Y(4)O7 pentagonal bipyramids, and  an edgeedge with one Cu(1)O5 square pyramid. In the fourth Y site, Y(4) is bonded to one O(2), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form distorted YO7 pentagonal bipyramids that share  a cornercorner with one Cu(2)O5 square pyramid, corners with four equivalent Cu(1)O5 square pyramids, edges with two equivalent Y(3)O7 pentagonal bipyramids, and  an edgeedge with one Cu(2)O5 square pyramid. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), two equivalent O(4), and two equivalent O(6) atoms to form distorted CuO5 square pyramids that share  a cornercorner with one Y(3)O7 pentagonal bipyramid, corners with four equivalent Y(4)O7 pentagonal bipyramids, and  an edgeedge with one Y(3)O7 pentagonal bipyramid. In the second Cu site, Cu(2) is bonded to one O(2), two equivalent O(3), and two equivalent O(5) atoms to form CuO5 square pyramids that share  a cornercorner with one Y(4)O7 pentagonal bipyramid, corners with four equivalent Y(3)O7 pentagonal bipyramids, and  an edgeedge with one Y(4)O7 pentagonal bipyramid. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), two equivalent Sr(1), one Y(1), one Y(3), and one Cu(1) atom to form OBaSr2Y2Cu octahedra that share corners with two equivalent O(1)BaSr2Y2Cu octahedra and edges with two equivalent O(2)Ba2SrY2Cu octahedra. The corner-sharing octahedral tilt angles are 4°. In the second O site, O(2) is bonded to two equivalent Ba(1), one Sr(1), one Y(2), one Y(4), and one Cu(2) atom to form OBa2SrY2Cu octahedra that share corners with two equivalent O(2)Ba2SrY2Cu octahedra and edges with two equivalent O(1)BaSr2Y2Cu octahedra. The corner-sharing octahedral tilt angles are 2°. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Ba(1), one Sr(1), one Y(1), one Y(2), one Y(3), and one Cu(2) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(1), one Sr(1), one Y(1), one Y(2), one Y(4), and one Cu(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one Sr(1), one Y(1), one Y(3), one Y(4), and one Cu(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Y(2), one Y(3), one Y(4), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSrY4(CuO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.689
_cell_length_b   7.216
_cell_length_c   12.204
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   501.087
_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  0.000  0.320  0.406  1.0
  Ba  Ba1  1  0.000  0.680  0.906  1.0
  Sr  Sr2  1  0.500  0.176  0.591  1.0
  Sr  Sr3  1  0.500  0.824  0.091  1.0
  Y  Y4  1  0.000  0.137  0.787  1.0
  Y  Y5  1  0.000  0.863  0.287  1.0
  Y  Y6  1  0.500  0.363  0.213  1.0
  Y  Y7  1  0.500  0.637  0.713  1.0
  Y  Y8  1  0.000  0.855  0.574  1.0
  Y  Y9  1  0.000  0.145  0.074  1.0
  Y  Y10  1  0.500  0.646  0.426  1.0
  Y  Y11  1  0.500  0.354  0.926  1.0
  Cu  Cu12  1  0.000  0.532  0.161  1.0
  Cu  Cu13  1  0.000  0.468  0.661  1.0
  Cu  Cu14  1  0.500  0.969  0.838  1.0
  Cu  Cu15  1  0.500  0.031  0.338  1.0
  O  O16  1  0.000  0.171  0.599  1.0
  O  O17  1  0.000  0.829  0.099  1.0
  O  O18  1  0.500  0.327  0.406  1.0
  O  O19  1  0.500  0.673  0.906  1.0
  O  O20  1  0.257  0.900  0.725  1.0
  O  O21  1  0.743  0.100  0.225  1.0
  O  O22  1  0.753  0.604  0.273  1.0
  O  O23  1  0.247  0.396  0.773  1.0
  O  O24  1  0.247  0.604  0.273  1.0
  O  O25  1  0.753  0.396  0.773  1.0
  O  O26  1  0.743  0.900  0.725  1.0
  O  O27  1  0.257  0.100  0.225  1.0
  O  O28  1  0.743  0.085  0.933  1.0
  O  O29  1  0.257  0.915  0.433  1.0
  O  O30  1  0.243  0.414  0.068  1.0
  O  O31  1  0.757  0.586  0.568  1.0
  O  O32  1  0.757  0.414  0.068  1.0
  O  O33  1  0.243  0.586  0.568  1.0
  O  O34  1  0.257  0.085  0.933  1.0
  O  O35  1  0.743  0.915  0.433  1.0
[/CIF]
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