The material described by Sr2TaO3N is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Immm space group. Sr(1) is bonded in a 9-coordinate geometry to two equivalent N(1), two equivalent O(2), and five equivalent O(1) atoms. Ta(1) is bonded to two equivalent N(1), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing TaN2O4 octahedra. The corner-sharing octahedra are not tilted. N(1) is bonded to four equivalent Sr(1) and two equivalent Ta(1) atoms to form distorted NSr4Ta2 octahedra that share corners with two equivalent N(1)Sr4Ta2 octahedra, corners with twelve equivalent O(1)Sr5Ta octahedra, edges with two equivalent N(1)Sr4Ta2 octahedra, faces with four equivalent O(2)Sr4Ta2 octahedra, and faces with four equivalent O(1)Sr5Ta octahedra. The corner-sharing octahedral tilt angles range from 0-56°. There are two inequivalent O sites. In the first O site, O(1) is bonded to five equivalent Sr(1) and one Ta(1) atom to form distorted OSr5Ta octahedra that share corners with five equivalent O(1)Sr5Ta octahedra, corners with six equivalent N(1)Sr4Ta2 octahedra, corners with six equivalent O(2)Sr4Ta2 octahedra, edges with eight equivalent O(1)Sr5Ta octahedra, faces with two equivalent N(1)Sr4Ta2 octahedra, and faces with two equivalent O(2)Sr4Ta2 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. In the second O site, O(2) is bonded to four equivalent Sr(1) and two equivalent Ta(1) atoms to form distorted OSr4Ta2 octahedra that share corners with two equivalent O(2)Sr4Ta2 octahedra, corners with twelve equivalent O(1)Sr5Ta octahedra, edges with two equivalent O(2)Sr4Ta2 octahedra, faces with four equivalent N(1)Sr4Ta2 octahedra, and faces with four equivalent O(1)Sr5Ta octahedra. The corner-sharing octahedral tilt angles range from 0-55°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2TaNO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.994
_cell_length_b   6.994
_cell_length_c   6.994
_cell_angle_alpha   146.468
_cell_angle_beta   146.002
_cell_angle_gamma   48.498
_symmetry_Int_Tables_number   1
_cell_volume   105.225
_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
  Sr  Sr0  1  0.645  0.645  0.000  1.0
  Sr  Sr1  1  0.355  0.355  0.000  1.0
  Ta  Ta2  1  0.000  0.000  0.000  1.0
  N  N3  1  0.500  0.000  0.500  1.0
  O  O4  1  0.839  0.839  0.000  1.0
  O  O5  1  0.161  0.161  0.000  1.0
  O  O6  1  0.000  0.500  0.500  1.0
[/CIF]
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The material described by Sr2TaO3N is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Immm space group. Sr(1) is bonded in a 9-coordinate geometry to two equivalent N(1), two equivalent O(2), and five equivalent O(1) atoms. Ta(1) is bonded to two equivalent N(1), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing TaN2O4 octahedra. The corner-sharing octahedra are not tilted. N(1) is bonded to four equivalent Sr(1) and two equivalent Ta(1) atoms to form distorted NSr4Ta2 octahedra that share corners with two equivalent N(1)Sr4Ta2 octahedra, corners with twelve equivalent O(1)Sr5Ta octahedra, edges with two equivalent N(1)Sr4Ta2 octahedra, faces with four equivalent O(2)Sr4Ta2 octahedra, and faces with four equivalent O(1)Sr5Ta octahedra. The corner-sharing octahedral tilt angles range from 0-56°. There are two inequivalent O sites. In the first O site, O(1) is bonded to five equivalent Sr(1) and one Ta(1) atom to form distorted OSr5Ta octahedra that share corners with five equivalent O(1)Sr5Ta octahedra, corners with six equivalent N(1)Sr4Ta2 octahedra, corners with six equivalent O(2)Sr4Ta2 octahedra, edges with eight equivalent O(1)Sr5Ta octahedra, faces with two equivalent N(1)Sr4Ta2 octahedra, and faces with two equivalent O(2)Sr4Ta2 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. In the second O site, O(2) is bonded to four equivalent Sr(1) and two equivalent Ta(1) atoms to form distorted OSr4Ta2 octahedra that share corners with two equivalent O(2)Sr4Ta2 octahedra, corners with twelve equivalent O(1)Sr5Ta octahedra, edges with two equivalent O(2)Sr4Ta2 octahedra, faces with four equivalent N(1)Sr4Ta2 octahedra, and faces with four equivalent O(1)Sr5Ta octahedra. The corner-sharing octahedral tilt angles range from 0-55°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2TaNO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.994
_cell_length_b   6.994
_cell_length_c   6.994
_cell_angle_alpha   146.468
_cell_angle_beta   146.002
_cell_angle_gamma   48.498
_symmetry_Int_Tables_number   1
_cell_volume   105.225
_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
  Sr  Sr0  1  0.645  0.645  0.000  1.0
  Sr  Sr1  1  0.355  0.355  0.000  1.0
  Ta  Ta2  1  0.000  0.000  0.000  1.0
  N  N3  1  0.500  0.000  0.500  1.0
  O  O4  1  0.839  0.839  0.000  1.0
  O  O5  1  0.161  0.161  0.000  1.0
  O  O6  1  0.000  0.500  0.500  1.0
[/CIF]
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