The structure described by BaAgCuAlO5 crystallizes in the tetragonal P4mm space group. Ba(1) is bonded in a distorted square co-planar geometry to four equivalent O(3) atoms. Ag(1) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(1) atoms. Cu(1) is bonded to one O(3) and four equivalent O(2) atoms to form distorted corner-sharing CuO5 trigonal bipyramids. Al(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ag(1) and two equivalent Al(1) atoms to form OAl2Ag2 tetrahedra that share corners with two equivalent O(3)Ba4CuAg octahedra, corners with four equivalent O(1)Al2Ag2 tetrahedra, and edges with four equivalent O(1)Al2Ag2 tetrahedra. The corner-sharing octahedral tilt angles are 65°. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Cu(1) and two equivalent Al(1) atoms. In the third O site, O(3) is bonded to four equivalent Ba(1), one Ag(1), and one Cu(1) atom to form OBa4CuAg octahedra that share corners with four equivalent O(3)Ba4CuAg octahedra, corners with four equivalent O(1)Al2Ag2 tetrahedra, and edges with four equivalent O(3)Ba4CuAg octahedra. The corner-sharing octahedral tilt angles are 10°. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaAlCuAgO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.769
_cell_length_b   3.769
_cell_length_c   8.318
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   118.129
_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  0.007  1.0
  Al  Al1  1  0.000  0.000  0.459  1.0
  Cu  Cu2  1  0.500  0.500  0.251  1.0
  Ag  Ag3  1  0.500  0.500  0.694  1.0
  O  O4  1  0.000  0.500  0.591  1.0
  O  O5  1  0.500  0.000  0.591  1.0
  O  O6  1  0.000  0.500  0.308  1.0
  O  O7  1  0.500  0.000  0.308  1.0
  O  O8  1  0.500  0.500  0.980  1.0
[/CIF]
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The structure described by BaAgCuAlO5 crystallizes in the tetragonal P4mm space group. Ba(1) is bonded in a distorted square co-planar geometry to four equivalent O(3) atoms. Ag(1) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(1) atoms. Cu(1) is bonded to one O(3) and four equivalent O(2) atoms to form distorted corner-sharing CuO5 trigonal bipyramids. Al(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ag(1) and two equivalent Al(1) atoms to form OAl2Ag2 tetrahedra that share corners with two equivalent O(3)Ba4CuAg octahedra, corners with four equivalent O(1)Al2Ag2 tetrahedra, and edges with four equivalent O(1)Al2Ag2 tetrahedra. The corner-sharing octahedral tilt angles are 65°. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Cu(1) and two equivalent Al(1) atoms. In the third O site, O(3) is bonded to four equivalent Ba(1), one Ag(1), and one Cu(1) atom to form OBa4CuAg octahedra that share corners with four equivalent O(3)Ba4CuAg octahedra, corners with four equivalent O(1)Al2Ag2 tetrahedra, and edges with four equivalent O(3)Ba4CuAg octahedra. The corner-sharing octahedral tilt angles are 10°. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaAlCuAgO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.769
_cell_length_b   3.769
_cell_length_c   8.318
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   118.129
_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  0.007  1.0
  Al  Al1  1  0.000  0.000  0.459  1.0
  Cu  Cu2  1  0.500  0.500  0.251  1.0
  Ag  Ag3  1  0.500  0.500  0.694  1.0
  O  O4  1  0.000  0.500  0.591  1.0
  O  O5  1  0.500  0.000  0.591  1.0
  O  O6  1  0.000  0.500  0.308  1.0
  O  O7  1  0.500  0.000  0.308  1.0
  O  O8  1  0.500  0.500  0.980  1.0
[/CIF]
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