The material described by NH4Zr2(PO4)3 crystallizes in the trigonal R3c space group. The structure consists of six ammonium molecules inside a Zr2(PO4)3 framework. In the Zr2(PO4)3 framework, there are two inequivalent Zr sites. In the first Zr site, 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. In the second Zr site, Zr(2) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form ZrO6 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 Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-31°. There are four inequivalent O sites. In the first O site, O(3) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(1) atom. In the second O site, O(4) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the third O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(1) atom. In the fourth O site, O(2) 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_Zr2P3H4NO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.681
_cell_length_b   9.681
_cell_length_c   9.681
_cell_angle_alpha   54.138
_cell_angle_beta   54.138
_cell_angle_gamma   54.138
_symmetry_Int_Tables_number   1
_cell_volume   553.786
_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
  Zr  Zr0  1  0.151  0.151  0.151  1.0
  Zr  Zr1  1  0.350  0.350  0.350  1.0
  Zr  Zr2  1  0.651  0.651  0.651  1.0
  Zr  Zr3  1  0.850  0.850  0.850  1.0
  P  P4  1  0.749  0.037  0.467  1.0
  P  P5  1  0.037  0.467  0.749  1.0
  P  P6  1  0.467  0.749  0.037  1.0
  P  P7  1  0.537  0.249  0.967  1.0
  P  P8  1  0.967  0.537  0.249  1.0
  P  P9  1  0.249  0.967  0.537  1.0
  H  H10  1  0.464  0.464  0.464  1.0
  H  H11  1  0.646  0.455  0.461  1.0
  H  H12  1  0.455  0.461  0.646  1.0
  H  H13  1  0.461  0.646  0.455  1.0
  H  H14  1  0.955  0.146  0.961  1.0
  H  H15  1  0.961  0.955  0.146  1.0
  H  H16  1  0.146  0.961  0.955  1.0
  H  H17  1  0.964  0.964  0.964  1.0
  N  N18  1  0.005  0.005  0.005  1.0
  N  N19  1  0.505  0.505  0.505  1.0
  O  O20  1  0.247  0.140  0.513  1.0
  O  O21  1  0.513  0.247  0.140  1.0
  O  O22  1  0.140  0.513  0.247  1.0
  O  O23  1  0.924  0.073  0.303  1.0
  O  O24  1  0.576  0.202  0.428  1.0
  O  O25  1  0.747  0.013  0.640  1.0
  O  O26  1  0.073  0.303  0.924  1.0
  O  O27  1  0.202  0.428  0.576  1.0
  O  O28  1  0.428  0.576  0.202  1.0
  O  O29  1  0.702  0.076  0.928  1.0
  O  O30  1  0.364  0.251  0.988  1.0
  O  O31  1  0.013  0.640  0.747  1.0
  O  O32  1  0.988  0.364  0.251  1.0
  O  O33  1  0.640  0.747  0.013  1.0
  O  O34  1  0.303  0.924  0.073  1.0
  O  O35  1  0.573  0.424  0.803  1.0
  O  O36  1  0.803  0.573  0.424  1.0
  O  O37  1  0.928  0.702  0.076  1.0
  O  O38  1  0.251  0.988  0.364  1.0
  O  O39  1  0.424  0.803  0.573  1.0
  O  O40  1  0.076  0.928  0.702  1.0
  O  O41  1  0.864  0.488  0.751  1.0
  O  O42  1  0.488  0.751  0.864  1.0
  O  O43  1  0.751  0.864  0.488  1.0
[/CIF]
.
The material described by NH4Zr2(PO4)3 crystallizes in the trigonal R3c space group. The structure consists of six ammonium molecules inside a Zr2(PO4)3 framework. In the Zr2(PO4)3 framework, there are two inequivalent Zr sites. In the first Zr site, 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. In the second Zr site, Zr(2) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form ZrO6 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 Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-31°. There are four inequivalent O sites. In the first O site, O(3) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(1) atom. In the second O site, O(4) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the third O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(1) atom. In the fourth O site, O(2) 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_Zr2P3H4NO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.681
_cell_length_b   9.681
_cell_length_c   9.681
_cell_angle_alpha   54.138
_cell_angle_beta   54.138
_cell_angle_gamma   54.138
_symmetry_Int_Tables_number   1
_cell_volume   553.786
_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
  Zr  Zr0  1  0.151  0.151  0.151  1.0
  Zr  Zr1  1  0.350  0.350  0.350  1.0
  Zr  Zr2  1  0.651  0.651  0.651  1.0
  Zr  Zr3  1  0.850  0.850  0.850  1.0
  P  P4  1  0.749  0.037  0.467  1.0
  P  P5  1  0.037  0.467  0.749  1.0
  P  P6  1  0.467  0.749  0.037  1.0
  P  P7  1  0.537  0.249  0.967  1.0
  P  P8  1  0.967  0.537  0.249  1.0
  P  P9  1  0.249  0.967  0.537  1.0
  H  H10  1  0.464  0.464  0.464  1.0
  H  H11  1  0.646  0.455  0.461  1.0
  H  H12  1  0.455  0.461  0.646  1.0
  H  H13  1  0.461  0.646  0.455  1.0
  H  H14  1  0.955  0.146  0.961  1.0
  H  H15  1  0.961  0.955  0.146  1.0
  H  H16  1  0.146  0.961  0.955  1.0
  H  H17  1  0.964  0.964  0.964  1.0
  N  N18  1  0.005  0.005  0.005  1.0
  N  N19  1  0.505  0.505  0.505  1.0
  O  O20  1  0.247  0.140  0.513  1.0
  O  O21  1  0.513  0.247  0.140  1.0
  O  O22  1  0.140  0.513  0.247  1.0
  O  O23  1  0.924  0.073  0.303  1.0
  O  O24  1  0.576  0.202  0.428  1.0
  O  O25  1  0.747  0.013  0.640  1.0
  O  O26  1  0.073  0.303  0.924  1.0
  O  O27  1  0.202  0.428  0.576  1.0
  O  O28  1  0.428  0.576  0.202  1.0
  O  O29  1  0.702  0.076  0.928  1.0
  O  O30  1  0.364  0.251  0.988  1.0
  O  O31  1  0.013  0.640  0.747  1.0
  O  O32  1  0.988  0.364  0.251  1.0
  O  O33  1  0.640  0.747  0.013  1.0
  O  O34  1  0.303  0.924  0.073  1.0
  O  O35  1  0.573  0.424  0.803  1.0
  O  O36  1  0.803  0.573  0.424  1.0
  O  O37  1  0.928  0.702  0.076  1.0
  O  O38  1  0.251  0.988  0.364  1.0
  O  O39  1  0.424  0.803  0.573  1.0
  O  O40  1  0.076  0.928  0.702  1.0
  O  O41  1  0.864  0.488  0.751  1.0
  O  O42  1  0.488  0.751  0.864  1.0
  O  O43  1  0.751  0.864  0.488  1.0
[/CIF]
.