The material structure described by Na2Zr4As3(PO8)3 crystallizes in the trigonal R32 space group. Na(1) is bonded in a distorted hexagonal planar geometry to three 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 three equivalent O(1) and three equivalent O(3) atoms to form ZrO6 octahedra that share corners with three equivalent As(1)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. In the second Zr site, Zr(2) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form ZrO6 octahedra that share corners with three equivalent As(1)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. As(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form AsO4 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 24-40°. P(1) is bonded to two equivalent O(1) and two equivalent O(4) atoms 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 22-35°. 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 Zr(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(2), and one As(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zr(1) and one As(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(1) atom. is represented by the CIF file [CIF]
data_Na2Zr4As3(PO8)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.135
_cell_length_b   9.135
_cell_length_c   9.412
_cell_angle_alpha   90.000
_cell_angle_beta   60.969
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   563.441
_cell_formula_units_Z   1
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  0.997  0.499  0.504  1.0
  Na  Na1  1  0.003  0.001  0.996  1.0
  Zr  Zr2  1  0.281  0.641  0.078  1.0
  Zr  Zr3  1  0.296  0.148  0.556  1.0
  Zr  Zr4  1  0.704  0.352  0.944  1.0
  Zr  Zr5  1  0.719  0.859  0.422  1.0
  As  As6  1  0.500  0.039  0.750  1.0
  As  As7  1  0.789  0.750  0.750  1.0
  As  As8  1  0.211  0.461  0.750  1.0
  P  P9  1  0.210  0.250  0.250  1.0
  P  P10  1  0.790  0.540  0.250  1.0
  P  P11  1  0.500  0.960  0.250  1.0
  O  O12  1  0.344  0.784  0.243  1.0
  O  O13  1  0.197  0.412  0.243  1.0
  O  O14  1  0.972  0.560  0.243  1.0
  O  O15  1  0.991  0.929  0.741  1.0
  O  O16  1  0.197  0.268  0.741  1.0
  O  O17  1  0.330  0.062  0.741  1.0
  O  O18  1  0.670  0.232  0.759  1.0
  O  O19  1  0.803  0.571  0.759  1.0
  O  O20  1  0.009  0.438  0.759  1.0
  O  O21  1  0.028  0.088  0.257  1.0
  O  O22  1  0.803  0.716  0.257  1.0
  O  O23  1  0.656  0.940  0.257  1.0
  O  O24  1  0.360  0.867  0.931  1.0
  O  O25  1  0.576  0.709  0.931  1.0
  O  O26  1  0.202  0.493  0.931  1.0
  O  O27  1  0.209  0.210  0.411  1.0
  O  O28  1  0.590  0.380  0.411  1.0
  O  O29  1  0.379  0.999  0.411  1.0
  O  O30  1  0.621  0.120  0.089  1.0
  O  O31  1  0.410  0.290  0.089  1.0
  O  O32  1  0.791  0.501  0.089  1.0
  O  O33  1  0.798  0.791  0.569  1.0
  O  O34  1  0.424  0.633  0.569  1.0
  O  O35  1  0.640  0.007  0.569  1.0
[/CIF]
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The material structure described by Na2Zr4As3(PO8)3 crystallizes in the trigonal R32 space group. Na(1) is bonded in a distorted hexagonal planar geometry to three 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 three equivalent O(1) and three equivalent O(3) atoms to form ZrO6 octahedra that share corners with three equivalent As(1)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. In the second Zr site, Zr(2) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form ZrO6 octahedra that share corners with three equivalent As(1)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. As(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form AsO4 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 24-40°. P(1) is bonded to two equivalent O(1) and two equivalent O(4) atoms 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 22-35°. 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 Zr(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(2), and one As(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zr(1) and one As(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(1) atom. is represented by the CIF file [CIF]
data_Na2Zr4As3(PO8)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.135
_cell_length_b   9.135
_cell_length_c   9.412
_cell_angle_alpha   90.000
_cell_angle_beta   60.969
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   563.441
_cell_formula_units_Z   1
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  0.997  0.499  0.504  1.0
  Na  Na1  1  0.003  0.001  0.996  1.0
  Zr  Zr2  1  0.281  0.641  0.078  1.0
  Zr  Zr3  1  0.296  0.148  0.556  1.0
  Zr  Zr4  1  0.704  0.352  0.944  1.0
  Zr  Zr5  1  0.719  0.859  0.422  1.0
  As  As6  1  0.500  0.039  0.750  1.0
  As  As7  1  0.789  0.750  0.750  1.0
  As  As8  1  0.211  0.461  0.750  1.0
  P  P9  1  0.210  0.250  0.250  1.0
  P  P10  1  0.790  0.540  0.250  1.0
  P  P11  1  0.500  0.960  0.250  1.0
  O  O12  1  0.344  0.784  0.243  1.0
  O  O13  1  0.197  0.412  0.243  1.0
  O  O14  1  0.972  0.560  0.243  1.0
  O  O15  1  0.991  0.929  0.741  1.0
  O  O16  1  0.197  0.268  0.741  1.0
  O  O17  1  0.330  0.062  0.741  1.0
  O  O18  1  0.670  0.232  0.759  1.0
  O  O19  1  0.803  0.571  0.759  1.0
  O  O20  1  0.009  0.438  0.759  1.0
  O  O21  1  0.028  0.088  0.257  1.0
  O  O22  1  0.803  0.716  0.257  1.0
  O  O23  1  0.656  0.940  0.257  1.0
  O  O24  1  0.360  0.867  0.931  1.0
  O  O25  1  0.576  0.709  0.931  1.0
  O  O26  1  0.202  0.493  0.931  1.0
  O  O27  1  0.209  0.210  0.411  1.0
  O  O28  1  0.590  0.380  0.411  1.0
  O  O29  1  0.379  0.999  0.411  1.0
  O  O30  1  0.621  0.120  0.089  1.0
  O  O31  1  0.410  0.290  0.089  1.0
  O  O32  1  0.791  0.501  0.089  1.0
  O  O33  1  0.798  0.791  0.569  1.0
  O  O34  1  0.424  0.633  0.569  1.0
  O  O35  1  0.640  0.007  0.569  1.0
[/CIF]
.