The material described by BaYMnCuO5 crystallizes in the orthorhombic Fmm2 space group. Ba(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Y(1) is bonded in a body-centered cubic geometry to two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Cu(2)O5 square pyramid and corners with four equivalent Mn(2)O5 trigonal bipyramids. In the second Mn site, Mn(2) is bonded to one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Cu(1)O5 square pyramid and corners with four equivalent Mn(1)O5 trigonal bipyramids. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2), two equivalent O(5), and two equivalent O(6) atoms to form CuO5 square pyramids that share corners with four equivalent Cu(2)O5 square pyramids and  a cornercorner with one Mn(2)O5 trigonal bipyramid. In the second Cu site, Cu(2) is bonded to one O(1), two equivalent O(5), and two equivalent O(6) atoms to form CuO5 square pyramids that share corners with four equivalent Cu(1)O5 square pyramids and  a cornercorner with one Mn(1)O5 trigonal bipyramid. There are six inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Mn(1), and one Cu(2) atom to form a mixture of distorted corner and edge-sharing OBa4MnCu octahedra. The corner-sharing octahedral tilt angles are 12°. In the second O site, O(2) is bonded to four equivalent Ba(1), one Mn(2), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OBa4MnCu octahedra. The corner-sharing octahedral tilt angles are 12°. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), one Mn(1), and one Mn(2) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), one Cu(1), and one Cu(2) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), one Cu(1), and one Cu(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaYMnCuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.891
_cell_length_b   3.908
_cell_length_c   7.829
_cell_angle_alpha   90.000
_cell_angle_beta   90.027
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   119.051
_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  1.000  1.000  0.010  1.0
  Cu  Cu1  1  0.500  0.500  0.756  1.0
  Mn  Mn2  1  0.500  0.500  0.301  1.0
  O  O3  1  0.501  0.500  0.048  1.0
  O  O4  1  1.000  0.500  0.357  1.0
  O  O5  1  0.500  1.000  0.358  1.0
  O  O6  1  1.000  0.500  0.720  1.0
  O  O7  1  0.500  0.000  0.721  1.0
  Y  Y8  1  0.000  0.000  0.541  1.0
[/CIF]
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The material described by BaYMnCuO5 crystallizes in the orthorhombic Fmm2 space group. Ba(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Y(1) is bonded in a body-centered cubic geometry to two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Cu(2)O5 square pyramid and corners with four equivalent Mn(2)O5 trigonal bipyramids. In the second Mn site, Mn(2) is bonded to one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Cu(1)O5 square pyramid and corners with four equivalent Mn(1)O5 trigonal bipyramids. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2), two equivalent O(5), and two equivalent O(6) atoms to form CuO5 square pyramids that share corners with four equivalent Cu(2)O5 square pyramids and  a cornercorner with one Mn(2)O5 trigonal bipyramid. In the second Cu site, Cu(2) is bonded to one O(1), two equivalent O(5), and two equivalent O(6) atoms to form CuO5 square pyramids that share corners with four equivalent Cu(1)O5 square pyramids and  a cornercorner with one Mn(1)O5 trigonal bipyramid. There are six inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Mn(1), and one Cu(2) atom to form a mixture of distorted corner and edge-sharing OBa4MnCu octahedra. The corner-sharing octahedral tilt angles are 12°. In the second O site, O(2) is bonded to four equivalent Ba(1), one Mn(2), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OBa4MnCu octahedra. The corner-sharing octahedral tilt angles are 12°. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), one Mn(1), and one Mn(2) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), one Cu(1), and one Cu(2) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), one Cu(1), and one Cu(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaYMnCuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.891
_cell_length_b   3.908
_cell_length_c   7.829
_cell_angle_alpha   90.000
_cell_angle_beta   90.027
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   119.051
_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  1.000  1.000  0.010  1.0
  Cu  Cu1  1  0.500  0.500  0.756  1.0
  Mn  Mn2  1  0.500  0.500  0.301  1.0
  O  O3  1  0.501  0.500  0.048  1.0
  O  O4  1  1.000  0.500  0.357  1.0
  O  O5  1  0.500  1.000  0.358  1.0
  O  O6  1  1.000  0.500  0.720  1.0
  O  O7  1  0.500  0.000  0.721  1.0
  Y  Y8  1  0.000  0.000  0.541  1.0
[/CIF]
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