The material described by SrNbO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Sr(1) is bonded in a 12-coordinate geometry to four equivalent O(2) and eight equivalent O(1) atoms. Nb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 12-17°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to four equivalent Sr(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Sr(1) and two equivalent Nb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrNbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.727
_cell_length_b   5.730
_cell_length_c   8.135
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   266.950
_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
  Sr  Sr0  1  0.000  0.983  0.750  1.0
  Sr  Sr1  1  0.500  0.483  0.750  1.0
  Sr  Sr2  1  0.500  0.517  0.250  1.0
  Sr  Sr3  1  1.000  0.017  0.250  1.0
  Nb  Nb4  1  0.500  0.000  0.500  1.0
  Nb  Nb5  1  0.000  0.500  0.000  1.0
  Nb  Nb6  1  0.000  0.500  0.500  1.0
  Nb  Nb7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.719  0.281  0.481  1.0
  O  O9  1  0.781  0.781  0.019  1.0
  O  O10  1  0.219  0.219  0.519  1.0
  O  O11  1  0.281  0.719  0.981  1.0
  O  O12  1  0.281  0.719  0.519  1.0
  O  O13  1  0.219  0.219  0.981  1.0
  O  O14  1  0.781  0.781  0.481  1.0
  O  O15  1  0.719  0.281  0.019  1.0
  O  O16  1  0.038  0.494  0.250  1.0
  O  O17  1  0.462  0.994  0.250  1.0
  O  O18  1  0.538  0.006  0.750  1.0
  O  O19  1  0.962  0.506  0.750  1.0
[/CIF]
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The material described by SrNbO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Sr(1) is bonded in a 12-coordinate geometry to four equivalent O(2) and eight equivalent O(1) atoms. Nb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 12-17°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to four equivalent Sr(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Sr(1) and two equivalent Nb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrNbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.727
_cell_length_b   5.730
_cell_length_c   8.135
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   266.950
_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
  Sr  Sr0  1  0.000  0.983  0.750  1.0
  Sr  Sr1  1  0.500  0.483  0.750  1.0
  Sr  Sr2  1  0.500  0.517  0.250  1.0
  Sr  Sr3  1  1.000  0.017  0.250  1.0
  Nb  Nb4  1  0.500  0.000  0.500  1.0
  Nb  Nb5  1  0.000  0.500  0.000  1.0
  Nb  Nb6  1  0.000  0.500  0.500  1.0
  Nb  Nb7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.719  0.281  0.481  1.0
  O  O9  1  0.781  0.781  0.019  1.0
  O  O10  1  0.219  0.219  0.519  1.0
  O  O11  1  0.281  0.719  0.981  1.0
  O  O12  1  0.281  0.719  0.519  1.0
  O  O13  1  0.219  0.219  0.981  1.0
  O  O14  1  0.781  0.781  0.481  1.0
  O  O15  1  0.719  0.281  0.019  1.0
  O  O16  1  0.038  0.494  0.250  1.0
  O  O17  1  0.462  0.994  0.250  1.0
  O  O18  1  0.538  0.006  0.750  1.0
  O  O19  1  0.962  0.506  0.750  1.0
[/CIF]
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