The material described by SrTaO2N is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 12-coordinate geometry to one N(2), one N(3), two equivalent N(4), one O(2), one O(3), one O(4), one O(5), one O(7), one O(8), and two equivalent O(6) atoms. In the second Sr site, Sr(2) is bonded in a 11-coordinate geometry to one N(2), one N(3), two equivalent N(4), one O(2), one O(3), one O(4), one O(5), one O(7), and two equivalent O(6) atoms. In the third Sr site, Sr(3) is bonded in a 12-coordinate geometry to one N(2), one N(3), two equivalent N(1), one O(2), one O(3), one O(4), one O(5), one O(7), one O(8), and two equivalent O(1) atoms. In the fourth Sr site, Sr(4) is bonded in a 12-coordinate geometry to one N(2), one N(3), two equivalent N(1), one O(2), one O(3), one O(4), one O(5), one O(7), one O(8), and two equivalent O(1) atoms. There are four inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one N(4), one O(1), one O(3), one O(4), one O(7), and one O(8) atom to form TaNO5 octahedra that share corners with two equivalent Ta(2)N3O3 octahedra and corners with four equivalent Ta(3)NO5 octahedra. The corner-sharing octahedral tilt angles range from 7-20°. In the second Ta site, Ta(2) is bonded to one N(2), one N(3), one N(4), one O(1), one O(2), and one O(5) atom to form TaN3O3 octahedra that share corners with two equivalent Ta(1)NO5 octahedra and corners with four equivalent Ta(4)N3O3 octahedra. The corner-sharing octahedral tilt angles range from 7-20°. In the third Ta site, Ta(3) is bonded to one N(1), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form TaNO5 octahedra that share corners with two equivalent Ta(4)N3O3 octahedra and corners with four equivalent Ta(1)NO5 octahedra. The corner-sharing octahedral tilt angles range from 11-18°. In the fourth Ta site, Ta(4) is bonded to one N(1), one N(2), one N(3), one O(2), one O(5), and one O(6) atom to form TaN3O3 octahedra that share corners with two equivalent Ta(3)NO5 octahedra and corners with four equivalent Ta(2)N3O3 octahedra. The corner-sharing octahedral tilt angles range from 9-18°. There are four inequivalent N sites. In the first N site, N(1) is bonded in a 2-coordinate geometry to two equivalent Sr(3), two equivalent Sr(4), one Ta(3), and one Ta(4) atom. In the second N site, N(2) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Ta(2), and one Ta(4) atom. In the third N site, N(3) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Ta(2), and one Ta(4) atom. In the fourth N site, N(4) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Ta(1), and one Ta(2) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Sr(3), two equivalent Sr(4), one Ta(1), and one Ta(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Ta(2), and one Ta(4) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Ta(1), and one Ta(3) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Ta(1), and one Ta(3) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Ta(2), and one Ta(4) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Ta(3), and one Ta(4) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Ta(1), and one Ta(3) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(3), one Sr(4), one Ta(1), and one Ta(3) atom. is represented by the CIF card [CIF]
data_SrTaNO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.731
_cell_length_b   5.743
_cell_length_c   8.190
_cell_angle_alpha   90.054
_cell_angle_beta   90.017
_cell_angle_gamma   90.094
_symmetry_Int_Tables_number   1
_cell_volume   269.552
_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  0.004  0.003  0.249  1.0
  Sr  Sr1  1  0.514  0.508  0.249  1.0
  Sr  Sr2  1  0.489  0.506  0.725  1.0
  Sr  Sr3  1  0.979  0.003  0.726  1.0
  Ta  Ta4  1  0.497  0.004  0.998  1.0
  Ta  Ta5  1  0.495  0.017  0.485  1.0
  Ta  Ta6  1  1.000  0.505  0.974  1.0
  Ta  Ta7  1  0.997  0.488  0.492  1.0
  N  N8  1  0.003  0.539  0.738  1.0
  N  N9  1  0.732  0.269  0.502  1.0
  N  N10  1  0.232  0.229  0.503  1.0
  N  N11  1  0.496  0.031  0.230  1.0
  O  O12  1  0.510  0.949  0.736  1.0
  O  O13  1  0.779  0.772  0.462  1.0
  O  O14  1  0.780  0.777  0.004  1.0
  O  O15  1  0.280  0.718  0.004  1.0
  O  O16  1  0.279  0.723  0.463  1.0
  O  O17  1  0.994  0.463  0.229  1.0
  O  O18  1  0.721  0.276  0.962  1.0
  O  O19  1  0.221  0.219  0.961  1.0
[/CIF]
.
The material described by SrTaO2N is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 12-coordinate geometry to one N(2), one N(3), two equivalent N(4), one O(2), one O(3), one O(4), one O(5), one O(7), one O(8), and two equivalent O(6) atoms. In the second Sr site, Sr(2) is bonded in a 11-coordinate geometry to one N(2), one N(3), two equivalent N(4), one O(2), one O(3), one O(4), one O(5), one O(7), and two equivalent O(6) atoms. In the third Sr site, Sr(3) is bonded in a 12-coordinate geometry to one N(2), one N(3), two equivalent N(1), one O(2), one O(3), one O(4), one O(5), one O(7), one O(8), and two equivalent O(1) atoms. In the fourth Sr site, Sr(4) is bonded in a 12-coordinate geometry to one N(2), one N(3), two equivalent N(1), one O(2), one O(3), one O(4), one O(5), one O(7), one O(8), and two equivalent O(1) atoms. There are four inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one N(4), one O(1), one O(3), one O(4), one O(7), and one O(8) atom to form TaNO5 octahedra that share corners with two equivalent Ta(2)N3O3 octahedra and corners with four equivalent Ta(3)NO5 octahedra. The corner-sharing octahedral tilt angles range from 7-20°. In the second Ta site, Ta(2) is bonded to one N(2), one N(3), one N(4), one O(1), one O(2), and one O(5) atom to form TaN3O3 octahedra that share corners with two equivalent Ta(1)NO5 octahedra and corners with four equivalent Ta(4)N3O3 octahedra. The corner-sharing octahedral tilt angles range from 7-20°. In the third Ta site, Ta(3) is bonded to one N(1), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form TaNO5 octahedra that share corners with two equivalent Ta(4)N3O3 octahedra and corners with four equivalent Ta(1)NO5 octahedra. The corner-sharing octahedral tilt angles range from 11-18°. In the fourth Ta site, Ta(4) is bonded to one N(1), one N(2), one N(3), one O(2), one O(5), and one O(6) atom to form TaN3O3 octahedra that share corners with two equivalent Ta(3)NO5 octahedra and corners with four equivalent Ta(2)N3O3 octahedra. The corner-sharing octahedral tilt angles range from 9-18°. There are four inequivalent N sites. In the first N site, N(1) is bonded in a 2-coordinate geometry to two equivalent Sr(3), two equivalent Sr(4), one Ta(3), and one Ta(4) atom. In the second N site, N(2) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Ta(2), and one Ta(4) atom. In the third N site, N(3) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Ta(2), and one Ta(4) atom. In the fourth N site, N(4) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Ta(1), and one Ta(2) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Sr(3), two equivalent Sr(4), one Ta(1), and one Ta(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Ta(2), and one Ta(4) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Ta(1), and one Ta(3) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Ta(1), and one Ta(3) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Ta(2), and one Ta(4) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Ta(3), and one Ta(4) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Ta(1), and one Ta(3) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(3), one Sr(4), one Ta(1), and one Ta(3) atom. is represented by the CIF card [CIF]
data_SrTaNO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.731
_cell_length_b   5.743
_cell_length_c   8.190
_cell_angle_alpha   90.054
_cell_angle_beta   90.017
_cell_angle_gamma   90.094
_symmetry_Int_Tables_number   1
_cell_volume   269.552
_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  0.004  0.003  0.249  1.0
  Sr  Sr1  1  0.514  0.508  0.249  1.0
  Sr  Sr2  1  0.489  0.506  0.725  1.0
  Sr  Sr3  1  0.979  0.003  0.726  1.0
  Ta  Ta4  1  0.497  0.004  0.998  1.0
  Ta  Ta5  1  0.495  0.017  0.485  1.0
  Ta  Ta6  1  1.000  0.505  0.974  1.0
  Ta  Ta7  1  0.997  0.488  0.492  1.0
  N  N8  1  0.003  0.539  0.738  1.0
  N  N9  1  0.732  0.269  0.502  1.0
  N  N10  1  0.232  0.229  0.503  1.0
  N  N11  1  0.496  0.031  0.230  1.0
  O  O12  1  0.510  0.949  0.736  1.0
  O  O13  1  0.779  0.772  0.462  1.0
  O  O14  1  0.780  0.777  0.004  1.0
  O  O15  1  0.280  0.718  0.004  1.0
  O  O16  1  0.279  0.723  0.463  1.0
  O  O17  1  0.994  0.463  0.229  1.0
  O  O18  1  0.721  0.276  0.962  1.0
  O  O19  1  0.221  0.219  0.961  1.0
[/CIF]
.