The compound described by NaZrNb(PO4)3 crystallizes in the trigonal R3c space group. Na(1) is bonded in a distorted hexagonal planar geometry to three equivalent O(1) and three equivalent O(2) atoms. Zr(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form ZrO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Nb(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form NbO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-37°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Nb(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Zr(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaZrNb(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.151
_cell_length_b   9.151
_cell_length_c   9.151
_cell_angle_alpha   58.396
_cell_angle_beta   58.396
_cell_angle_gamma   58.396
_symmetry_Int_Tables_number   1
_cell_volume   522.040
_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
  Na  Na0  1  0.498  0.498  0.498  1.0
  Na  Na1  1  0.998  0.998  0.998  1.0
  Zr  Zr2  1  0.644  0.644  0.644  1.0
  Zr  Zr3  1  0.144  0.144  0.144  1.0
  Nb  Nb4  1  0.355  0.355  0.355  1.0
  Nb  Nb5  1  0.855  0.855  0.855  1.0
  P  P6  1  0.962  0.540  0.248  1.0
  P  P7  1  0.248  0.962  0.540  1.0
  P  P8  1  0.540  0.248  0.962  1.0
  P  P9  1  0.748  0.040  0.462  1.0
  P  P10  1  0.462  0.748  0.040  1.0
  P  P11  1  0.040  0.462  0.748  1.0
  O  O12  1  0.220  0.440  0.581  1.0
  O  O13  1  0.581  0.220  0.440  1.0
  O  O14  1  0.440  0.581  0.220  1.0
  O  O15  1  0.081  0.940  0.720  1.0
  O  O16  1  0.720  0.081  0.940  1.0
  O  O17  1  0.940  0.720  0.081  1.0
  O  O18  1  0.783  0.561  0.413  1.0
  O  O19  1  0.413  0.783  0.561  1.0
  O  O20  1  0.561  0.413  0.783  1.0
  O  O21  1  0.913  0.061  0.283  1.0
  O  O22  1  0.283  0.913  0.061  1.0
  O  O23  1  0.061  0.283  0.913  1.0
  O  O24  1  0.123  0.508  0.289  1.0
  O  O25  1  0.289  0.123  0.508  1.0
  O  O26  1  0.508  0.289  0.123  1.0
  O  O27  1  0.789  0.008  0.623  1.0
  O  O28  1  0.623  0.789  0.008  1.0
  O  O29  1  0.008  0.623  0.789  1.0
  O  O30  1  0.879  0.498  0.708  1.0
  O  O31  1  0.708  0.879  0.498  1.0
  O  O32  1  0.498  0.708  0.879  1.0
  O  O33  1  0.208  0.998  0.379  1.0
  O  O34  1  0.379  0.208  0.998  1.0
  O  O35  1  0.998  0.379  0.208  1.0
[/CIF]
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The compound described by NaZrNb(PO4)3 crystallizes in the trigonal R3c space group. Na(1) is bonded in a distorted hexagonal planar geometry to three equivalent O(1) and three equivalent O(2) atoms. Zr(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form ZrO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Nb(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form NbO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-37°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Nb(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Zr(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaZrNb(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.151
_cell_length_b   9.151
_cell_length_c   9.151
_cell_angle_alpha   58.396
_cell_angle_beta   58.396
_cell_angle_gamma   58.396
_symmetry_Int_Tables_number   1
_cell_volume   522.040
_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
  Na  Na0  1  0.498  0.498  0.498  1.0
  Na  Na1  1  0.998  0.998  0.998  1.0
  Zr  Zr2  1  0.644  0.644  0.644  1.0
  Zr  Zr3  1  0.144  0.144  0.144  1.0
  Nb  Nb4  1  0.355  0.355  0.355  1.0
  Nb  Nb5  1  0.855  0.855  0.855  1.0
  P  P6  1  0.962  0.540  0.248  1.0
  P  P7  1  0.248  0.962  0.540  1.0
  P  P8  1  0.540  0.248  0.962  1.0
  P  P9  1  0.748  0.040  0.462  1.0
  P  P10  1  0.462  0.748  0.040  1.0
  P  P11  1  0.040  0.462  0.748  1.0
  O  O12  1  0.220  0.440  0.581  1.0
  O  O13  1  0.581  0.220  0.440  1.0
  O  O14  1  0.440  0.581  0.220  1.0
  O  O15  1  0.081  0.940  0.720  1.0
  O  O16  1  0.720  0.081  0.940  1.0
  O  O17  1  0.940  0.720  0.081  1.0
  O  O18  1  0.783  0.561  0.413  1.0
  O  O19  1  0.413  0.783  0.561  1.0
  O  O20  1  0.561  0.413  0.783  1.0
  O  O21  1  0.913  0.061  0.283  1.0
  O  O22  1  0.283  0.913  0.061  1.0
  O  O23  1  0.061  0.283  0.913  1.0
  O  O24  1  0.123  0.508  0.289  1.0
  O  O25  1  0.289  0.123  0.508  1.0
  O  O26  1  0.508  0.289  0.123  1.0
  O  O27  1  0.789  0.008  0.623  1.0
  O  O28  1  0.623  0.789  0.008  1.0
  O  O29  1  0.008  0.623  0.789  1.0
  O  O30  1  0.879  0.498  0.708  1.0
  O  O31  1  0.708  0.879  0.498  1.0
  O  O32  1  0.498  0.708  0.879  1.0
  O  O33  1  0.208  0.998  0.379  1.0
  O  O34  1  0.379  0.208  0.998  1.0
  O  O35  1  0.998  0.379  0.208  1.0
[/CIF]
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