The material structure described by Ba3SiO is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to two equivalent Si(1) and two equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 2-coordinate geometry to three equivalent Si(1) and two equivalent O(1) atoms. Si(1) is bonded in a 8-coordinate geometry to two equivalent Ba(1) and six equivalent Ba(2) atoms. O(1) is bonded to two equivalent Ba(1) and four equivalent Ba(2) atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 25°. is represented by the CIF card [CIF]
data_Ba3SiO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.577
_cell_length_b   7.698
_cell_length_c   10.809
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   630.435
_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
  Ba  Ba0  1  0.076  0.482  0.250  1.0
  Ba  Ba1  1  0.210  0.210  0.540  1.0
  Ba  Ba2  1  0.210  0.210  0.960  1.0
  Ba  Ba3  1  0.290  0.710  0.540  1.0
  Ba  Ba4  1  0.290  0.710  0.960  1.0
  Ba  Ba5  1  0.424  0.982  0.250  1.0
  Ba  Ba6  1  0.576  0.018  0.750  1.0
  Ba  Ba7  1  0.710  0.290  0.040  1.0
  Ba  Ba8  1  0.710  0.290  0.460  1.0
  Ba  Ba9  1  0.790  0.790  0.040  1.0
  Ba  Ba10  1  0.790  0.790  0.460  1.0
  Ba  Ba11  1  0.924  0.518  0.750  1.0
  Si  Si12  1  0.011  0.962  0.750  1.0
  Si  Si13  1  0.489  0.462  0.750  1.0
  Si  Si14  1  0.511  0.538  0.250  1.0
  Si  Si15  1  0.989  0.038  0.250  1.0
  O  O16  1  0.000  0.500  0.000  1.0
  O  O17  1  0.000  0.500  0.500  1.0
  O  O18  1  0.500  0.000  0.000  1.0
  O  O19  1  0.500  0.000  0.500  1.0
[/CIF]
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The material structure described by Ba3SiO is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to two equivalent Si(1) and two equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 2-coordinate geometry to three equivalent Si(1) and two equivalent O(1) atoms. Si(1) is bonded in a 8-coordinate geometry to two equivalent Ba(1) and six equivalent Ba(2) atoms. O(1) is bonded to two equivalent Ba(1) and four equivalent Ba(2) atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 25°. is represented by the CIF card [CIF]
data_Ba3SiO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.577
_cell_length_b   7.698
_cell_length_c   10.809
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   630.435
_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
  Ba  Ba0  1  0.076  0.482  0.250  1.0
  Ba  Ba1  1  0.210  0.210  0.540  1.0
  Ba  Ba2  1  0.210  0.210  0.960  1.0
  Ba  Ba3  1  0.290  0.710  0.540  1.0
  Ba  Ba4  1  0.290  0.710  0.960  1.0
  Ba  Ba5  1  0.424  0.982  0.250  1.0
  Ba  Ba6  1  0.576  0.018  0.750  1.0
  Ba  Ba7  1  0.710  0.290  0.040  1.0
  Ba  Ba8  1  0.710  0.290  0.460  1.0
  Ba  Ba9  1  0.790  0.790  0.040  1.0
  Ba  Ba10  1  0.790  0.790  0.460  1.0
  Ba  Ba11  1  0.924  0.518  0.750  1.0
  Si  Si12  1  0.011  0.962  0.750  1.0
  Si  Si13  1  0.489  0.462  0.750  1.0
  Si  Si14  1  0.511  0.538  0.250  1.0
  Si  Si15  1  0.989  0.038  0.250  1.0
  O  O16  1  0.000  0.500  0.000  1.0
  O  O17  1  0.000  0.500  0.500  1.0
  O  O18  1  0.500  0.000  0.000  1.0
  O  O19  1  0.500  0.000  0.500  1.0
[/CIF]
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