The material described by Pr3SiN3O2 crystallizes in the orthorhombic Fmm2 space group. There are four inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 10-coordinate geometry to two equivalent N(1), four equivalent N(2), two equivalent O(1), and two equivalent O(2) atoms. In the second Pr site, Pr(2) is bonded in a 8-coordinate geometry to two equivalent N(1), four equivalent N(2), and two equivalent O(1) atoms. In the third Pr site, Pr(3) is bonded in a 8-coordinate geometry to four equivalent N(2), two equivalent O(1), and two equivalent O(2) atoms. In the fourth Pr site, Pr(4) is bonded in a 8-coordinate geometry to two equivalent N(1), two equivalent N(2), two equivalent O(1), and two equivalent O(2) atoms. Si(1) is bonded in a tetrahedral geometry to one N(1), two equivalent N(2), and one O(2) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Pr(2), two equivalent Pr(1), two equivalent Pr(4), and one Si(1) atom to form distorted NPr5Si octahedra that share corners with two equivalent N(1)Pr5Si octahedra, corners with four equivalent O(1)Pr6 octahedra,  a faceface with one N(1)Pr5Si octahedra, and faces with two equivalent O(1)Pr6 octahedra. The corner-sharing octahedral tilt angles range from 40-68°. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Pr(2), one Pr(3), one Pr(4), two equivalent Pr(1), and one Si(1) atom. There are two inequivalent O sites. In the first O site, O(2) is bonded in a 6-coordinate geometry to one Pr(3), two equivalent Pr(1), two equivalent Pr(4), and one Si(1) atom. In the second O site, O(1) is bonded to one Pr(2), one Pr(3), two equivalent Pr(1), and two equivalent Pr(4) atoms to form OPr6 octahedra that share corners with four equivalent N(1)Pr5Si octahedra, corners with six equivalent O(1)Pr6 octahedra, and faces with two equivalent N(1)Pr5Si octahedra. The corner-sharing octahedral tilt angles range from 3-68°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Pr3SiN3O2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.742
_cell_length_b   6.742
_cell_length_c   7.344
_cell_angle_alpha   62.207
_cell_angle_beta   62.207
_cell_angle_gamma   89.090
_symmetry_Int_Tables_number   1
_cell_volume   252.410
_cell_formula_units_Z   2
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
  Pr  Pr0  1  0.243  0.257  0.500  1.0
  Pr  Pr1  1  0.743  0.757  0.500  1.0
  Pr  Pr2  1  0.324  0.176  0.000  1.0
  Pr  Pr3  1  0.667  0.833  0.000  1.0
  Pr  Pr4  1  0.179  0.676  0.000  1.0
  Pr  Pr5  1  0.824  0.321  0.000  1.0
  Si  Si6  1  0.751  0.244  0.505  1.0
  Si  Si7  1  0.256  0.749  0.495  1.0
  N  N8  1  0.992  0.207  0.301  1.0
  N  N9  1  0.491  0.990  0.302  1.0
  N  N10  1  0.208  0.707  0.302  1.0
  N  N11  1  0.293  0.508  0.699  1.0
  N  N12  1  0.510  0.009  0.698  1.0
  N  N13  1  0.793  0.292  0.698  1.0
  O  O14  1  0.509  0.506  0.000  1.0
  O  O15  1  0.994  0.991  0.000  1.0
  O  O16  1  0.710  0.487  0.303  1.0
  O  O17  1  0.013  0.790  0.697  1.0
[/CIF]
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The material described by Pr3SiN3O2 crystallizes in the orthorhombic Fmm2 space group. There are four inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 10-coordinate geometry to two equivalent N(1), four equivalent N(2), two equivalent O(1), and two equivalent O(2) atoms. In the second Pr site, Pr(2) is bonded in a 8-coordinate geometry to two equivalent N(1), four equivalent N(2), and two equivalent O(1) atoms. In the third Pr site, Pr(3) is bonded in a 8-coordinate geometry to four equivalent N(2), two equivalent O(1), and two equivalent O(2) atoms. In the fourth Pr site, Pr(4) is bonded in a 8-coordinate geometry to two equivalent N(1), two equivalent N(2), two equivalent O(1), and two equivalent O(2) atoms. Si(1) is bonded in a tetrahedral geometry to one N(1), two equivalent N(2), and one O(2) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Pr(2), two equivalent Pr(1), two equivalent Pr(4), and one Si(1) atom to form distorted NPr5Si octahedra that share corners with two equivalent N(1)Pr5Si octahedra, corners with four equivalent O(1)Pr6 octahedra,  a faceface with one N(1)Pr5Si octahedra, and faces with two equivalent O(1)Pr6 octahedra. The corner-sharing octahedral tilt angles range from 40-68°. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Pr(2), one Pr(3), one Pr(4), two equivalent Pr(1), and one Si(1) atom. There are two inequivalent O sites. In the first O site, O(2) is bonded in a 6-coordinate geometry to one Pr(3), two equivalent Pr(1), two equivalent Pr(4), and one Si(1) atom. In the second O site, O(1) is bonded to one Pr(2), one Pr(3), two equivalent Pr(1), and two equivalent Pr(4) atoms to form OPr6 octahedra that share corners with four equivalent N(1)Pr5Si octahedra, corners with six equivalent O(1)Pr6 octahedra, and faces with two equivalent N(1)Pr5Si octahedra. The corner-sharing octahedral tilt angles range from 3-68°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Pr3SiN3O2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.742
_cell_length_b   6.742
_cell_length_c   7.344
_cell_angle_alpha   62.207
_cell_angle_beta   62.207
_cell_angle_gamma   89.090
_symmetry_Int_Tables_number   1
_cell_volume   252.410
_cell_formula_units_Z   2
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
  Pr  Pr0  1  0.243  0.257  0.500  1.0
  Pr  Pr1  1  0.743  0.757  0.500  1.0
  Pr  Pr2  1  0.324  0.176  0.000  1.0
  Pr  Pr3  1  0.667  0.833  0.000  1.0
  Pr  Pr4  1  0.179  0.676  0.000  1.0
  Pr  Pr5  1  0.824  0.321  0.000  1.0
  Si  Si6  1  0.751  0.244  0.505  1.0
  Si  Si7  1  0.256  0.749  0.495  1.0
  N  N8  1  0.992  0.207  0.301  1.0
  N  N9  1  0.491  0.990  0.302  1.0
  N  N10  1  0.208  0.707  0.302  1.0
  N  N11  1  0.293  0.508  0.699  1.0
  N  N12  1  0.510  0.009  0.698  1.0
  N  N13  1  0.793  0.292  0.698  1.0
  O  O14  1  0.509  0.506  0.000  1.0
  O  O15  1  0.994  0.991  0.000  1.0
  O  O16  1  0.710  0.487  0.303  1.0
  O  O17  1  0.013  0.790  0.697  1.0
[/CIF]
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