The crystal structure described by PrZrNO2 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Pr(1) is bonded in a 8-coordinate geometry to three equivalent N(1), two equivalent O(1), and three equivalent O(2) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent N(1), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing ZrN2O4 octahedra. The corner-sharing octahedral tilt angles range from 32-37°. In the second Zr site, Zr(2) is bonded to two equivalent N(1), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing ZrN2O4 octahedra. The corner-sharing octahedral tilt angles range from 32-37°. N(1) is bonded in a 5-coordinate geometry to three equivalent Pr(1), one Zr(1), and one Zr(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Pr(1), one Zr(1), and one Zr(2) atom to form distorted corner-sharing OPr2Zr2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Pr(1), one Zr(1), and one Zr(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_PrZrNO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.968
_cell_length_b   5.796
_cell_length_c   10.015
_cell_angle_alpha   55.280
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   284.777
_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
  Pr  Pr0  1  0.451  0.777  0.742  1.0
  Pr  Pr1  1  0.951  0.223  0.758  1.0
  Pr  Pr2  1  0.549  0.223  0.258  1.0
  Pr  Pr3  1  0.049  0.777  0.242  1.0
  Zr  Zr4  1  0.000  0.500  0.000  1.0
  Zr  Zr5  1  0.500  0.500  0.500  1.0
  Zr  Zr6  1  0.000  0.000  0.500  1.0
  Zr  Zr7  1  0.500  0.000  0.000  1.0
  N  N8  1  0.206  0.852  0.943  1.0
  N  N9  1  0.706  0.148  0.557  1.0
  N  N10  1  0.794  0.148  0.057  1.0
  N  N11  1  0.294  0.852  0.443  1.0
  O  O12  1  0.039  0.638  0.750  1.0
  O  O13  1  0.539  0.362  0.750  1.0
  O  O14  1  0.961  0.362  0.250  1.0
  O  O15  1  0.461  0.638  0.250  1.0
  O  O16  1  0.792  0.771  0.437  1.0
  O  O17  1  0.292  0.229  0.063  1.0
  O  O18  1  0.208  0.229  0.563  1.0
  O  O19  1  0.708  0.771  0.937  1.0
[/CIF]
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The crystal structure described by PrZrNO2 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Pr(1) is bonded in a 8-coordinate geometry to three equivalent N(1), two equivalent O(1), and three equivalent O(2) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent N(1), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing ZrN2O4 octahedra. The corner-sharing octahedral tilt angles range from 32-37°. In the second Zr site, Zr(2) is bonded to two equivalent N(1), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing ZrN2O4 octahedra. The corner-sharing octahedral tilt angles range from 32-37°. N(1) is bonded in a 5-coordinate geometry to three equivalent Pr(1), one Zr(1), and one Zr(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Pr(1), one Zr(1), and one Zr(2) atom to form distorted corner-sharing OPr2Zr2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Pr(1), one Zr(1), and one Zr(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_PrZrNO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.968
_cell_length_b   5.796
_cell_length_c   10.015
_cell_angle_alpha   55.280
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   284.777
_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
  Pr  Pr0  1  0.451  0.777  0.742  1.0
  Pr  Pr1  1  0.951  0.223  0.758  1.0
  Pr  Pr2  1  0.549  0.223  0.258  1.0
  Pr  Pr3  1  0.049  0.777  0.242  1.0
  Zr  Zr4  1  0.000  0.500  0.000  1.0
  Zr  Zr5  1  0.500  0.500  0.500  1.0
  Zr  Zr6  1  0.000  0.000  0.500  1.0
  Zr  Zr7  1  0.500  0.000  0.000  1.0
  N  N8  1  0.206  0.852  0.943  1.0
  N  N9  1  0.706  0.148  0.557  1.0
  N  N10  1  0.794  0.148  0.057  1.0
  N  N11  1  0.294  0.852  0.443  1.0
  O  O12  1  0.039  0.638  0.750  1.0
  O  O13  1  0.539  0.362  0.750  1.0
  O  O14  1  0.961  0.362  0.250  1.0
  O  O15  1  0.461  0.638  0.250  1.0
  O  O16  1  0.792  0.771  0.437  1.0
  O  O17  1  0.292  0.229  0.063  1.0
  O  O18  1  0.208  0.229  0.563  1.0
  O  O19  1  0.708  0.771  0.937  1.0
[/CIF]
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