The compound described by SrTaO2N is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to two equivalent N(2), two equivalent N(3), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted SrN4O8 cuboctahedra that share corners with four equivalent Sr(1)N4O8 cuboctahedra, faces with four equivalent Ta(1)N2O4 octahedra, and faces with four equivalent Ta(2)N2O4 octahedra. In the second Sr site, Sr(2) is bonded in a 12-coordinate geometry to two equivalent N(2), two equivalent N(3), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. In the third Sr site, Sr(3) is bonded in a 12-coordinate geometry to two equivalent N(1), two equivalent N(2), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. In the fourth Sr site, Sr(4) is bonded in a 12-coordinate geometry to two equivalent N(1), two equivalent N(2), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one N(2), one N(3), one O(1), one O(2), one O(3), and one O(5) atom to form TaN2O4 octahedra that share corners with two equivalent Ta(1)N2O4 octahedra, corners with four equivalent Ta(2)N2O4 octahedra, and faces with two equivalent Sr(1)N4O8 cuboctahedra. The corner-sharing octahedral tilt angles range from 9-20°. In the second Ta site, Ta(2) is bonded to one N(1), one N(2), one O(2), one O(3), one O(4), and one O(5) atom to form TaN2O4 octahedra that share corners with two equivalent Ta(2)N2O4 octahedra, corners with four equivalent Ta(1)N2O4 octahedra, and faces with two equivalent Sr(1)N4O8 cuboctahedra. The corner-sharing octahedral tilt angles range from 10-18°. There are three 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), and two equivalent Ta(2) atoms. 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(1), and one Ta(2) atom. In the third N site, N(3) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Ta(1) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Sr(3), two equivalent Sr(4), and two equivalent Ta(1) atoms. In the second O site, O(2) 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(2) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Ta(1), and one Ta(2) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Ta(2) atoms. In the fifth O site, O(5) 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(2) atom. is represented by the CIF card [CIF]
data_SrTaNO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.179
_cell_length_b   5.730
_cell_length_c   5.741
_cell_angle_alpha   89.171
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   269.033
_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  0.993  0.994  1.0
  Sr  Sr1  1  0.000  0.493  0.489  1.0
  Sr  Sr2  1  0.500  0.512  0.491  1.0
  Sr  Sr3  1  0.500  0.016  0.995  1.0
  Ta  Ta4  1  0.242  0.494  0.987  1.0
  Ta  Ta5  1  0.758  0.494  0.987  1.0
  Ta  Ta6  1  0.259  0.007  0.502  1.0
  Ta  Ta7  1  0.741  0.007  0.502  1.0
  N  N8  1  0.500  0.002  0.461  1.0
  N  N9  1  0.264  0.271  0.730  1.0
  N  N10  1  0.736  0.271  0.730  1.0
  N  N11  1  0.000  0.517  0.969  1.0
  O  O12  1  0.500  0.492  0.050  1.0
  O  O13  1  0.774  0.224  0.228  1.0
  O  O14  1  0.226  0.224  0.228  1.0
  O  O15  1  0.235  0.722  0.282  1.0
  O  O16  1  0.765  0.722  0.282  1.0
  O  O17  1  0.000  0.986  0.535  1.0
  O  O18  1  0.275  0.775  0.779  1.0
  O  O19  1  0.725  0.775  0.779  1.0
[/CIF]
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The compound described by SrTaO2N is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to two equivalent N(2), two equivalent N(3), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted SrN4O8 cuboctahedra that share corners with four equivalent Sr(1)N4O8 cuboctahedra, faces with four equivalent Ta(1)N2O4 octahedra, and faces with four equivalent Ta(2)N2O4 octahedra. In the second Sr site, Sr(2) is bonded in a 12-coordinate geometry to two equivalent N(2), two equivalent N(3), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. In the third Sr site, Sr(3) is bonded in a 12-coordinate geometry to two equivalent N(1), two equivalent N(2), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. In the fourth Sr site, Sr(4) is bonded in a 12-coordinate geometry to two equivalent N(1), two equivalent N(2), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one N(2), one N(3), one O(1), one O(2), one O(3), and one O(5) atom to form TaN2O4 octahedra that share corners with two equivalent Ta(1)N2O4 octahedra, corners with four equivalent Ta(2)N2O4 octahedra, and faces with two equivalent Sr(1)N4O8 cuboctahedra. The corner-sharing octahedral tilt angles range from 9-20°. In the second Ta site, Ta(2) is bonded to one N(1), one N(2), one O(2), one O(3), one O(4), and one O(5) atom to form TaN2O4 octahedra that share corners with two equivalent Ta(2)N2O4 octahedra, corners with four equivalent Ta(1)N2O4 octahedra, and faces with two equivalent Sr(1)N4O8 cuboctahedra. The corner-sharing octahedral tilt angles range from 10-18°. There are three 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), and two equivalent Ta(2) atoms. 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(1), and one Ta(2) atom. In the third N site, N(3) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Ta(1) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Sr(3), two equivalent Sr(4), and two equivalent Ta(1) atoms. In the second O site, O(2) 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(2) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Ta(1), and one Ta(2) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Ta(2) atoms. In the fifth O site, O(5) 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(2) atom. is represented by the CIF card [CIF]
data_SrTaNO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.179
_cell_length_b   5.730
_cell_length_c   5.741
_cell_angle_alpha   89.171
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   269.033
_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  0.993  0.994  1.0
  Sr  Sr1  1  0.000  0.493  0.489  1.0
  Sr  Sr2  1  0.500  0.512  0.491  1.0
  Sr  Sr3  1  0.500  0.016  0.995  1.0
  Ta  Ta4  1  0.242  0.494  0.987  1.0
  Ta  Ta5  1  0.758  0.494  0.987  1.0
  Ta  Ta6  1  0.259  0.007  0.502  1.0
  Ta  Ta7  1  0.741  0.007  0.502  1.0
  N  N8  1  0.500  0.002  0.461  1.0
  N  N9  1  0.264  0.271  0.730  1.0
  N  N10  1  0.736  0.271  0.730  1.0
  N  N11  1  0.000  0.517  0.969  1.0
  O  O12  1  0.500  0.492  0.050  1.0
  O  O13  1  0.774  0.224  0.228  1.0
  O  O14  1  0.226  0.224  0.228  1.0
  O  O15  1  0.235  0.722  0.282  1.0
  O  O16  1  0.765  0.722  0.282  1.0
  O  O17  1  0.000  0.986  0.535  1.0
  O  O18  1  0.275  0.775  0.779  1.0
  O  O19  1  0.725  0.775  0.779  1.0
[/CIF]
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