The material structure described by YAgO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Y(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Ag(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing AgO6 octahedra. The corner-sharing octahedral tilt angles range from 41-49°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Y(1) and two equivalent Ag(1) atoms. In the second O site, O(2) is bonded to two equivalent Y(1) and two equivalent Ag(1) atoms to form corner-sharing OY2Ag2 trigonal pyramids. is represented by the CIF file [CIF]
data_YAgO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.494
_cell_length_b   6.028
_cell_length_c   7.938
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   262.860
_cell_formula_units_Z   4
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
  Y  Y0  1  0.031  0.914  0.750  1.0
  Y  Y1  1  0.531  0.586  0.250  1.0
  Y  Y2  1  0.469  0.414  0.750  1.0
  Y  Y3  1  0.969  0.086  0.250  1.0
  Ag  Ag4  1  0.000  0.500  0.500  1.0
  Ag  Ag5  1  0.500  0.000  0.500  1.0
  Ag  Ag6  1  0.500  0.000  0.000  1.0
  Ag  Ag7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.696  0.320  0.428  1.0
  O  O9  1  0.196  0.180  0.572  1.0
  O  O10  1  0.804  0.820  0.072  1.0
  O  O11  1  0.304  0.680  0.928  1.0
  O  O12  1  0.304  0.680  0.572  1.0
  O  O13  1  0.804  0.820  0.428  1.0
  O  O14  1  0.196  0.180  0.928  1.0
  O  O15  1  0.696  0.320  0.072  1.0
  O  O16  1  0.149  0.436  0.250  1.0
  O  O17  1  0.649  0.064  0.750  1.0
  O  O18  1  0.351  0.936  0.250  1.0
  O  O19  1  0.851  0.564  0.750  1.0
[/CIF]
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The material structure described by YAgO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Y(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Ag(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing AgO6 octahedra. The corner-sharing octahedral tilt angles range from 41-49°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Y(1) and two equivalent Ag(1) atoms. In the second O site, O(2) is bonded to two equivalent Y(1) and two equivalent Ag(1) atoms to form corner-sharing OY2Ag2 trigonal pyramids. is represented by the CIF file [CIF]
data_YAgO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.494
_cell_length_b   6.028
_cell_length_c   7.938
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   262.860
_cell_formula_units_Z   4
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
  Y  Y0  1  0.031  0.914  0.750  1.0
  Y  Y1  1  0.531  0.586  0.250  1.0
  Y  Y2  1  0.469  0.414  0.750  1.0
  Y  Y3  1  0.969  0.086  0.250  1.0
  Ag  Ag4  1  0.000  0.500  0.500  1.0
  Ag  Ag5  1  0.500  0.000  0.500  1.0
  Ag  Ag6  1  0.500  0.000  0.000  1.0
  Ag  Ag7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.696  0.320  0.428  1.0
  O  O9  1  0.196  0.180  0.572  1.0
  O  O10  1  0.804  0.820  0.072  1.0
  O  O11  1  0.304  0.680  0.928  1.0
  O  O12  1  0.304  0.680  0.572  1.0
  O  O13  1  0.804  0.820  0.428  1.0
  O  O14  1  0.196  0.180  0.928  1.0
  O  O15  1  0.696  0.320  0.072  1.0
  O  O16  1  0.149  0.436  0.250  1.0
  O  O17  1  0.649  0.064  0.750  1.0
  O  O18  1  0.351  0.936  0.250  1.0
  O  O19  1  0.851  0.564  0.750  1.0
[/CIF]
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