The compound described by Na2ZrO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NaO6 octahedra that share corners with two equivalent Na(2)O6 octahedra, corners with four equivalent Na(3)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with three equivalent Zr(1)O6 octahedra, edges with three equivalent Zr(2)O6 octahedra, and edges with four equivalent Na(3)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the second Na site, Na(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NaO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Zr(1)O6 octahedra, corners with two equivalent Zr(2)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Zr(1)O6 octahedra, edges with two equivalent Zr(2)O6 octahedra, and edges with six equivalent Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. In the third Na site, Na(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NaO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Zr(1)O6 octahedra, corners with two equivalent Zr(2)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Zr(1)O6 octahedra, edges with two equivalent Zr(2)O6 octahedra, edges with three equivalent Na(2)O6 octahedra, and edges with three equivalent Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ZrO6 octahedra that share corners with two equivalent Na(2)O6 octahedra, corners with four equivalent Na(3)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, edges with three equivalent Zr(2)O6 octahedra, and edges with four equivalent Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. In the second Zr site, Zr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ZrO6 octahedra that share corners with two equivalent Na(2)O6 octahedra, corners with four equivalent Na(3)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, edges with three equivalent Zr(1)O6 octahedra, and edges with four equivalent Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. There are three inequivalent O sites. In the first O site, O(3) is bonded to one Na(1), one Na(2), two equivalent Na(3), one Zr(1), and one Zr(2) atom to form a mixture of corner and edge-sharing ONa4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(1) is bonded to one Na(1), one Na(2), two equivalent Na(3), one Zr(1), and one Zr(2) atom to form a mixture of corner and edge-sharing ONa4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the third O site, O(2) is bonded to one Na(1), one Na(2), two equivalent Na(3), one Zr(1), and one Zr(2) atom to form a mixture of corner and edge-sharing ONa4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. is represented by the CIF card [CIF]
data_Na2ZrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.613
_cell_length_b   5.613
_cell_length_c   11.033
_cell_angle_alpha   85.037
_cell_angle_beta   85.037
_cell_angle_gamma   120.062
_symmetry_Int_Tables_number   1
_cell_volume   296.269
_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
  Na  Na0  1  0.085  0.915  0.750  1.0
  Na  Na1  1  0.915  0.085  0.250  1.0
  Na  Na2  1  0.000  0.500  0.000  1.0
  Na  Na3  1  0.500  0.000  0.500  1.0
  Na  Na4  1  0.158  0.316  0.500  1.0
  Na  Na5  1  0.684  0.842  0.000  1.0
  Na  Na6  1  0.842  0.684  0.500  1.0
  Na  Na7  1  0.316  0.158  1.000  1.0
  Zr  Zr8  1  0.418  0.582  0.750  1.0
  Zr  Zr9  1  0.582  0.418  0.250  1.0
  Zr  Zr10  1  0.250  0.750  0.250  1.0
  Zr  Zr11  1  0.750  0.250  0.750  1.0
  O  O12  1  0.320  0.489  0.144  1.0
  O  O13  1  0.511  0.680  0.356  1.0
  O  O14  1  0.680  0.511  0.856  1.0
  O  O15  1  0.489  0.320  0.644  1.0
  O  O16  1  0.121  0.582  0.644  1.0
  O  O17  1  0.418  0.879  0.856  1.0
  O  O18  1  0.879  0.418  0.356  1.0
  O  O19  1  0.582  0.121  0.144  1.0
  O  O20  1  0.048  0.247  0.858  1.0
  O  O21  1  0.753  0.952  0.642  1.0
  O  O22  1  0.952  0.753  0.142  1.0
  O  O23  1  0.247  0.048  0.358  1.0
[/CIF]
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The compound described by Na2ZrO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NaO6 octahedra that share corners with two equivalent Na(2)O6 octahedra, corners with four equivalent Na(3)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with three equivalent Zr(1)O6 octahedra, edges with three equivalent Zr(2)O6 octahedra, and edges with four equivalent Na(3)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the second Na site, Na(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NaO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Zr(1)O6 octahedra, corners with two equivalent Zr(2)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Zr(1)O6 octahedra, edges with two equivalent Zr(2)O6 octahedra, and edges with six equivalent Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. In the third Na site, Na(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NaO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Zr(1)O6 octahedra, corners with two equivalent Zr(2)O6 octahedra, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Zr(1)O6 octahedra, edges with two equivalent Zr(2)O6 octahedra, edges with three equivalent Na(2)O6 octahedra, and edges with three equivalent Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ZrO6 octahedra that share corners with two equivalent Na(2)O6 octahedra, corners with four equivalent Na(3)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, edges with three equivalent Zr(2)O6 octahedra, and edges with four equivalent Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. In the second Zr site, Zr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ZrO6 octahedra that share corners with two equivalent Na(2)O6 octahedra, corners with four equivalent Na(3)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, edges with three equivalent Zr(1)O6 octahedra, and edges with four equivalent Na(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. There are three inequivalent O sites. In the first O site, O(3) is bonded to one Na(1), one Na(2), two equivalent Na(3), one Zr(1), and one Zr(2) atom to form a mixture of corner and edge-sharing ONa4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(1) is bonded to one Na(1), one Na(2), two equivalent Na(3), one Zr(1), and one Zr(2) atom to form a mixture of corner and edge-sharing ONa4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the third O site, O(2) is bonded to one Na(1), one Na(2), two equivalent Na(3), one Zr(1), and one Zr(2) atom to form a mixture of corner and edge-sharing ONa4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. is represented by the CIF card [CIF]
data_Na2ZrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.613
_cell_length_b   5.613
_cell_length_c   11.033
_cell_angle_alpha   85.037
_cell_angle_beta   85.037
_cell_angle_gamma   120.062
_symmetry_Int_Tables_number   1
_cell_volume   296.269
_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
  Na  Na0  1  0.085  0.915  0.750  1.0
  Na  Na1  1  0.915  0.085  0.250  1.0
  Na  Na2  1  0.000  0.500  0.000  1.0
  Na  Na3  1  0.500  0.000  0.500  1.0
  Na  Na4  1  0.158  0.316  0.500  1.0
  Na  Na5  1  0.684  0.842  0.000  1.0
  Na  Na6  1  0.842  0.684  0.500  1.0
  Na  Na7  1  0.316  0.158  1.000  1.0
  Zr  Zr8  1  0.418  0.582  0.750  1.0
  Zr  Zr9  1  0.582  0.418  0.250  1.0
  Zr  Zr10  1  0.250  0.750  0.250  1.0
  Zr  Zr11  1  0.750  0.250  0.750  1.0
  O  O12  1  0.320  0.489  0.144  1.0
  O  O13  1  0.511  0.680  0.356  1.0
  O  O14  1  0.680  0.511  0.856  1.0
  O  O15  1  0.489  0.320  0.644  1.0
  O  O16  1  0.121  0.582  0.644  1.0
  O  O17  1  0.418  0.879  0.856  1.0
  O  O18  1  0.879  0.418  0.356  1.0
  O  O19  1  0.582  0.121  0.144  1.0
  O  O20  1  0.048  0.247  0.858  1.0
  O  O21  1  0.753  0.952  0.642  1.0
  O  O22  1  0.952  0.753  0.142  1.0
  O  O23  1  0.247  0.048  0.358  1.0
[/CIF]
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