The material described by NdZrNO2 crystallizes in the monoclinic P2_1/c space group. Nd(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 33-38°. 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 33-38°. N(1) is bonded in a 5-coordinate geometry to three equivalent Nd(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 Nd(1), one Zr(1), and one Zr(2) atom to form distorted corner-sharing ONd2Zr2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Nd(1), one Zr(1), and one Zr(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NdZrNO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.955
_cell_length_b   5.766
_cell_length_c   9.986
_cell_angle_alpha   55.432
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   282.350
_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
  Nd  Nd0  1  0.449  0.779  0.742  1.0
  Nd  Nd1  1  0.949  0.221  0.758  1.0
  Nd  Nd2  1  0.551  0.221  0.258  1.0
  Nd  Nd3  1  0.051  0.779  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  0.204  0.855  0.942  1.0
  N  N9  1  0.704  0.145  0.558  1.0
  N  N10  1  0.796  0.145  0.058  1.0
  N  N11  1  0.296  0.855  0.442  1.0
  O  O12  1  0.041  0.634  0.750  1.0
  O  O13  1  0.541  0.366  0.750  1.0
  O  O14  1  0.959  0.366  0.250  1.0
  O  O15  1  0.459  0.634  0.250  1.0
  O  O16  1  0.793  0.773  0.434  1.0
  O  O17  1  0.293  0.227  0.066  1.0
  O  O18  1  0.207  0.227  0.566  1.0
  O  O19  1  0.707  0.773  0.934  1.0
[/CIF]
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The material described by NdZrNO2 crystallizes in the monoclinic P2_1/c space group. Nd(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 33-38°. 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 33-38°. N(1) is bonded in a 5-coordinate geometry to three equivalent Nd(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 Nd(1), one Zr(1), and one Zr(2) atom to form distorted corner-sharing ONd2Zr2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Nd(1), one Zr(1), and one Zr(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NdZrNO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.955
_cell_length_b   5.766
_cell_length_c   9.986
_cell_angle_alpha   55.432
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   282.350
_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
  Nd  Nd0  1  0.449  0.779  0.742  1.0
  Nd  Nd1  1  0.949  0.221  0.758  1.0
  Nd  Nd2  1  0.551  0.221  0.258  1.0
  Nd  Nd3  1  0.051  0.779  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  0.204  0.855  0.942  1.0
  N  N9  1  0.704  0.145  0.558  1.0
  N  N10  1  0.796  0.145  0.058  1.0
  N  N11  1  0.296  0.855  0.442  1.0
  O  O12  1  0.041  0.634  0.750  1.0
  O  O13  1  0.541  0.366  0.750  1.0
  O  O14  1  0.959  0.366  0.250  1.0
  O  O15  1  0.459  0.634  0.250  1.0
  O  O16  1  0.793  0.773  0.434  1.0
  O  O17  1  0.293  0.227  0.066  1.0
  O  O18  1  0.207  0.227  0.566  1.0
  O  O19  1  0.707  0.773  0.934  1.0
[/CIF]
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