The material described by BaYCuSnO5 crystallizes in the tetragonal P4mm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. Y(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 rectangular see-saw-like geometry to four equivalent O(2) atoms. Sn(1) is bonded to one O(3) and four equivalent O(1) atoms to form distorted corner-sharing SnO5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Y(1) and two equivalent Sn(1) atoms to form distorted OY2Sn2 tetrahedra that share corners with six equivalent O(2)Ba2Y2Cu2 octahedra, corners with four equivalent O(1)Y2Sn2 tetrahedra,  an edgeedge with one O(2)Ba2Y2Cu2 octahedra, and edges with four equivalent O(1)Y2Sn2 tetrahedra. The corner-sharing octahedral tilt angles range from 2-70°. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(1) atoms to form distorted OBa2Y2Cu2 octahedra that share corners with two equivalent O(2)Ba2Y2Cu2 octahedra, corners with six equivalent O(1)Y2Sn2 tetrahedra, edges with two equivalent O(2)Ba2Y2Cu2 octahedra,  an edgeedge with one O(1)Y2Sn2 tetrahedra, and faces with four equivalent O(2)Ba2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O site, O(3) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Sn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaYCuSnO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.987
_cell_length_b   3.987
_cell_length_c   8.492
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   135.013
_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
  Ba  Ba0  1  0.000  0.000  0.034  1.0
  Y  Y1  1  0.000  0.000  0.443  1.0
  Cu  Cu2  1  0.500  0.500  0.277  1.0
  Sn  Sn3  1  0.500  0.500  0.699  1.0
  O  O4  1  0.000  0.500  0.620  1.0
  O  O5  1  0.500  0.000  0.620  1.0
  O  O6  1  0.000  0.500  0.280  1.0
  O  O7  1  0.500  0.000  0.280  1.0
  O  O8  1  0.500  0.500  0.935  1.0
[/CIF]
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The material described by BaYCuSnO5 crystallizes in the tetragonal P4mm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. Y(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 rectangular see-saw-like geometry to four equivalent O(2) atoms. Sn(1) is bonded to one O(3) and four equivalent O(1) atoms to form distorted corner-sharing SnO5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Y(1) and two equivalent Sn(1) atoms to form distorted OY2Sn2 tetrahedra that share corners with six equivalent O(2)Ba2Y2Cu2 octahedra, corners with four equivalent O(1)Y2Sn2 tetrahedra,  an edgeedge with one O(2)Ba2Y2Cu2 octahedra, and edges with four equivalent O(1)Y2Sn2 tetrahedra. The corner-sharing octahedral tilt angles range from 2-70°. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(1) atoms to form distorted OBa2Y2Cu2 octahedra that share corners with two equivalent O(2)Ba2Y2Cu2 octahedra, corners with six equivalent O(1)Y2Sn2 tetrahedra, edges with two equivalent O(2)Ba2Y2Cu2 octahedra,  an edgeedge with one O(1)Y2Sn2 tetrahedra, and faces with four equivalent O(2)Ba2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O site, O(3) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Sn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaYCuSnO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.987
_cell_length_b   3.987
_cell_length_c   8.492
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   135.013
_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
  Ba  Ba0  1  0.000  0.000  0.034  1.0
  Y  Y1  1  0.000  0.000  0.443  1.0
  Cu  Cu2  1  0.500  0.500  0.277  1.0
  Sn  Sn3  1  0.500  0.500  0.699  1.0
  O  O4  1  0.000  0.500  0.620  1.0
  O  O5  1  0.500  0.000  0.620  1.0
  O  O6  1  0.000  0.500  0.280  1.0
  O  O7  1  0.500  0.000  0.280  1.0
  O  O8  1  0.500  0.500  0.935  1.0
[/CIF]
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